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/G20.31-60-d56ec96f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-d56ec96f/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-d56ec96f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-d56ec96f/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-d56ec96f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-d56ec96f/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-d56ec96f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-d56ec96f/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-d56ec96f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-d56ec96f/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-d56ec96f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-d56ec96f/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-d56ec96f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-d56ec96f/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-d56ec96f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-d56ec96f/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-d56ec96f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-d56ec96f/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/G20.31-60-d56ec96f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.31-60-d56ec96f/inputs/seq.fa: 1 curr_seq: _CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((...)))................_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_DIST_RNA) chem. 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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_DIST_RNA) chem. 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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_DIST_RNA) chem. 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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_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: -55.819420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.819420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796619 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 59.977 (S_DIST_RNA) chem. 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: -198.730958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.730958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.086316 (E_RNA) where: Base-Base interactions energy: -101.873 where: short stacking energy: -73.325 Base-Backbone interact. energy: -0.025 local terms energy: -97.188153 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.355 (S_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: -201.765568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.765568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.050964 (E_RNA) where: Base-Base interactions energy: -122.372 where: short stacking energy: -49.532 Base-Backbone interact. energy: -0.202 local terms energy: -80.476739 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. 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: -168.838613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.838613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.560785 (E_RNA) where: Base-Base interactions energy: -83.191 where: short stacking energy: -53.690 Base-Backbone interact. energy: -0.258 local terms energy: -86.111893 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.722 (S_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: -177.722337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.722337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.824968 (E_RNA) where: Base-Base interactions energy: -92.946 where: short stacking energy: -49.700 Base-Backbone interact. energy: 0.834 local terms energy: -85.713606 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.103 (S_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: -183.846820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.846820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.846820 (E_RNA) where: Base-Base interactions energy: -109.492 where: short stacking energy: -58.184 Base-Backbone interact. energy: -0.057 local terms energy: -74.297590 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -170.649892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.649892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.696771 (E_RNA) where: Base-Base interactions energy: -95.314 where: short stacking energy: -45.878 Base-Backbone interact. energy: -0.212 local terms energy: -75.171314 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. 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: -175.152829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.152829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.326701 (E_RNA) where: Base-Base interactions energy: -96.614 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.151 local terms energy: -78.562330 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.174 (S_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: -146.547679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.547679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.846603 (E_RNA) where: Base-Base interactions energy: -83.610 where: short stacking energy: -40.549 Base-Backbone interact. energy: 0.360 local terms energy: -63.596784 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.299 (S_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: -155.858027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.858027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.858027 (E_RNA) where: Base-Base interactions energy: -96.081 where: short stacking energy: -41.409 Base-Backbone interact. energy: 1.676 local terms energy: -61.453093 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -1.462 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: -143.278085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.278085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.310311 (E_RNA) where: Base-Base interactions energy: -78.386 where: short stacking energy: -29.920 Base-Backbone interact. energy: -0.372 local terms energy: -64.551941 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: 1.290 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -201.561433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.561433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.752443 (E_RNA) where: Base-Base interactions energy: -116.771 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.071 local terms energy: -84.909965 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.191 (S_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: -241.141338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.141338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.324425 (E_RNA) where: Base-Base interactions energy: -161.443 where: short stacking energy: -66.761 Base-Backbone interact. energy: -0.220 local terms energy: -79.661331 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. 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: -167.851647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.851647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.431200 (E_RNA) where: Base-Base interactions energy: -92.048 where: short stacking energy: -52.834 Base-Backbone interact. energy: -0.286 local terms energy: -76.097012 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.580 (S_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: -215.792260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.792260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.869274 (E_RNA) where: Base-Base interactions energy: -132.090 where: short stacking energy: -66.926 Base-Backbone interact. energy: -0.313 local terms energy: -83.467033 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 0.077 (S_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: -194.052351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.052351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.052351 (E_RNA) where: Base-Base interactions energy: -108.408 where: short stacking energy: -60.371 Base-Backbone interact. energy: -1.043 local terms energy: -84.601535 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -14.493 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: 3 Temperature: 1.150000 Total energy: -189.557461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.557461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.557461 (E_RNA) where: Base-Base interactions energy: -110.557 where: short stacking energy: -61.637 Base-Backbone interact. energy: 0.453 local terms energy: -79.453819 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -12.300 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -168.670309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.670309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.670309 (E_RNA) where: Base-Base interactions energy: -94.624 where: short stacking energy: -53.018 Base-Backbone interact. energy: -0.163 local terms energy: -73.883110 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -12.054 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -164.180729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.180729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.499995 (E_RNA) where: Base-Base interactions energy: -80.515 where: short stacking energy: -44.977 Base-Backbone interact. energy: -0.572 local terms energy: -83.412582 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -156.060503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.060503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.080452 (E_RNA) where: Base-Base interactions energy: -87.933 where: short stacking energy: -43.678 Base-Backbone interact. energy: 0.461 local terms energy: -68.608095 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -3.585 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.020 (S_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: -162.860101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.860101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.068937 (E_RNA) where: Base-Base interactions energy: -83.496 where: short stacking energy: -45.202 Base-Backbone interact. energy: 0.398 local terms energy: -79.970276 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -259.531731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.531731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.561319 (E_RNA) where: Base-Base interactions energy: -163.869 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.303 local terms energy: -95.388742 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -219.095936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.206366 (E_RNA) where: Base-Base interactions energy: -119.802 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.071 local terms energy: -99.332997 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.110 (S_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: -237.378436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.378436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.503738 (E_RNA) where: Base-Base interactions energy: -147.466 where: short stacking energy: -62.453 Base-Backbone interact. energy: -0.111 local terms energy: -89.927002 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. 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: -200.134990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.134990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.361484 (E_RNA) where: Base-Base interactions energy: -118.696 where: short stacking energy: -53.714 Base-Backbone interact. energy: -0.778 local terms energy: -80.887569 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -207.274659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.274659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.274659 (E_RNA) where: Base-Base interactions energy: -120.236 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.551 local terms energy: -86.487511 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -17.469 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: 4 Temperature: 1.150000 Total energy: -173.856686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.856686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.258991 (E_RNA) where: Base-Base interactions energy: -99.882 where: short stacking energy: -58.000 Base-Backbone interact. energy: -0.157 local terms energy: -74.219540 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -170.771319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.771319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.818246 (E_RNA) where: Base-Base interactions energy: -86.427 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.062 local terms energy: -84.328613 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -158.211532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.211532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.228420 (E_RNA) where: Base-Base interactions energy: -88.071 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.219 local terms energy: -69.938876 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -170.119756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.119756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.119756 (E_RNA) where: Base-Base interactions energy: -87.520 where: short stacking energy: -46.004 Base-Backbone interact. energy: 2.575 local terms energy: -85.174802 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -8.831 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -149.535802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.535802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.629542 (E_RNA) where: Base-Base interactions energy: -85.630 where: short stacking energy: -37.891 Base-Backbone interact. energy: -1.099 local terms energy: -62.901066 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -10.811 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -256.156079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.156079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.322740 (E_RNA) where: Base-Base interactions energy: -162.912 where: short stacking energy: -65.681 Base-Backbone interact. energy: 2.136 local terms energy: -95.547205 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.167 (S_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: -267.513372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.513372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.564565 (E_RNA) where: Base-Base interactions energy: -172.036 where: short stacking energy: -69.124 Base-Backbone interact. energy: -0.591 local terms energy: -94.936994 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -194.087728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.087728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.087728 (E_RNA) where: Base-Base interactions energy: -109.651 where: short stacking energy: -75.098 Base-Backbone interact. energy: -0.111 local terms energy: -84.325929 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -226.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.284376 (E_RNA) where: Base-Base interactions energy: -140.887 where: short stacking energy: -67.030 Base-Backbone interact. energy: 0.801 local terms energy: -86.199262 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. 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: -199.579090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.579090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.728321 (E_RNA) where: Base-Base interactions energy: -109.942 where: short stacking energy: -61.432 Base-Backbone interact. energy: 1.031 local terms energy: -90.817130 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -173.168106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.168106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.286480 (E_RNA) where: Base-Base interactions energy: -90.936 where: short stacking energy: -50.409 Base-Backbone interact. energy: -0.476 local terms energy: -81.874088 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. 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: -176.700046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.700046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.993402 (E_RNA) where: Base-Base interactions energy: -103.287 where: short stacking energy: -52.860 Base-Backbone interact. energy: -0.073 local terms energy: -73.633091 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -173.050419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.050419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.105701 (E_RNA) where: Base-Base interactions energy: -97.402 where: short stacking energy: -55.152 Base-Backbone interact. energy: -0.161 local terms energy: -75.542320 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -146.815764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.815764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.853481 (E_RNA) where: Base-Base interactions energy: -82.839 where: short stacking energy: -42.351 Base-Backbone interact. energy: 3.484 local terms energy: -67.498934 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -160.706985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.706985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.723436 (E_RNA) where: Base-Base interactions energy: -87.115 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.180 local terms energy: -73.428750 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -277.168446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.168446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.187002 (E_RNA) where: Base-Base interactions energy: -185.011 where: short stacking energy: -82.956 Base-Backbone interact. energy: -0.684 local terms energy: -91.492074 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -246.766393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.766393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.795263 (E_RNA) where: Base-Base interactions energy: -163.637 where: short stacking energy: -69.562 Base-Backbone interact. energy: 0.586 local terms energy: -83.744293 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -234.304210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.304210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.305708 (E_RNA) where: Base-Base interactions energy: -147.606 where: short stacking energy: -78.812 Base-Backbone interact. energy: -0.304 local terms energy: -86.395946 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.001 (S_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: 6 Temperature: 1.050000 Total energy: -201.546009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.546009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.567160 (E_RNA) where: Base-Base interactions energy: -114.633 where: short stacking energy: -68.265 Base-Backbone interact. energy: -0.139 local terms energy: -86.795003 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -203.626522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.626522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.634072 (E_RNA) where: Base-Base interactions energy: -119.653 where: short stacking energy: -70.299 Base-Backbone interact. energy: -0.076 local terms energy: -83.904756 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -187.652197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.652197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.719792 (E_RNA) where: Base-Base interactions energy: -112.936 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.132 local terms energy: -74.651712 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. 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: -173.923995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.923995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.923995 (E_RNA) where: Base-Base interactions energy: -93.857 where: short stacking energy: -48.941 Base-Backbone interact. energy: -0.206 local terms energy: -79.860671 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -10.110 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: 6 Temperature: 1.250000 Total energy: -176.328394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.328394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.394366 (E_RNA) where: Base-Base interactions energy: -96.150 where: short stacking energy: -43.752 Base-Backbone interact. energy: -0.215 local terms energy: -80.029050 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.066 (S_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: 6 Temperature: 1.300000 Total energy: -169.454960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.454960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.485083 (E_RNA) where: Base-Base interactions energy: -94.226 where: short stacking energy: -46.534 Base-Backbone interact. energy: -0.176 local terms energy: -75.083218 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -136.536214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.536214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.552794 (E_RNA) where: Base-Base interactions energy: -80.473 where: short stacking energy: -37.637 Base-Backbone interact. energy: -0.281 local terms energy: -55.798523 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -1.106 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. 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: -279.767225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.767225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.955100 (E_RNA) where: Base-Base interactions energy: -184.041 where: short stacking energy: -84.873 Base-Backbone interact. energy: 0.453 local terms energy: -96.366880 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -251.288374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.288374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.334770 (E_RNA) where: Base-Base interactions energy: -157.367 where: short stacking energy: -67.894 Base-Backbone interact. energy: 0.214 local terms energy: -94.181827 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -264.768030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.768030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.871041 (E_RNA) where: Base-Base interactions energy: -169.153 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.126 local terms energy: -95.591530 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.103 (S_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: 7 Temperature: 1.050000 Total energy: -249.220647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.220647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.409630 (E_RNA) where: Base-Base interactions energy: -171.529 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.418 local terms energy: -77.461921 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -212.401941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.401941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.464458 (E_RNA) where: Base-Base interactions energy: -121.821 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.123 local terms energy: -90.520019 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -178.749323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.749323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.873091 (E_RNA) where: Base-Base interactions energy: -95.596 where: short stacking energy: -54.356 Base-Backbone interact. energy: -0.609 local terms energy: -82.668439 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -172.217562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.217562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.513060 (E_RNA) where: Base-Base interactions energy: -98.318 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.317 local terms energy: -73.877681 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -8.887 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 0.295 (S_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: 7 Temperature: 1.250000 Total energy: -167.717083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.717083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.722556 (E_RNA) where: Base-Base interactions energy: -95.086 where: short stacking energy: -54.812 Base-Backbone interact. energy: 0.728 local terms energy: -73.365198 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -151.928410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.928410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.005263 (E_RNA) where: Base-Base interactions energy: -80.352 where: short stacking energy: -46.085 Base-Backbone interact. energy: -0.178 local terms energy: -71.474947 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -154.164319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.164319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.169909 (E_RNA) where: Base-Base interactions energy: -80.545 where: short stacking energy: -42.373 Base-Backbone interact. energy: 5.021 local terms energy: -78.645650 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -242.462239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.462239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.485185 (E_RNA) where: Base-Base interactions energy: -148.507 where: short stacking energy: -74.676 Base-Backbone interact. energy: -0.730 local terms energy: -93.247567 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.023 (S_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: 8 Temperature: 0.950000 Total energy: -268.753712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.753712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.290988 (E_RNA) where: Base-Base interactions energy: -172.848 where: short stacking energy: -77.170 Base-Backbone interact. energy: -0.085 local terms energy: -96.357959 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -275.607141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.607141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.356564 (E_RNA) where: Base-Base interactions energy: -180.269 where: short stacking energy: -79.945 Base-Backbone interact. energy: -3.711 local terms energy: -92.375909 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.749 (S_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: -252.261038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.261038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.261038 (E_RNA) where: Base-Base interactions energy: -174.491 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.231 local terms energy: -77.539319 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -186.832470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.832470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.872395 (E_RNA) where: Base-Base interactions energy: -103.922 where: short stacking energy: -63.638 Base-Backbone interact. energy: -0.123 local terms energy: -82.826722 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.040 (S_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: 8 Temperature: 1.150000 Total energy: -208.830575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.830575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.923744 (E_RNA) where: Base-Base interactions energy: -123.244 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.397 local terms energy: -85.282709 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.093 (S_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: 8 Temperature: 1.200000 Total energy: -171.531443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.531443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.552489 (E_RNA) where: Base-Base interactions energy: -100.563 where: short stacking energy: -56.218 Base-Backbone interact. energy: -0.254 local terms energy: -70.735147 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.021 (S_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: 8 Temperature: 1.250000 Total energy: -170.893171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.893171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.893171 (E_RNA) where: Base-Base interactions energy: -98.466 where: short stacking energy: -46.846 Base-Backbone interact. energy: 1.013 local terms energy: -73.440163 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -5.142 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: 8 Temperature: 1.300000 Total energy: -152.916503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.916503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.929337 (E_RNA) where: Base-Base interactions energy: -93.023 where: short stacking energy: -51.766 Base-Backbone interact. energy: 2.304 local terms energy: -62.209992 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -145.842992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.842992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.752256 (E_RNA) where: Base-Base interactions energy: -74.285 where: short stacking energy: -35.617 Base-Backbone interact. energy: -0.032 local terms energy: -72.435071 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -254.525938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.525938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.525938 (E_RNA) where: Base-Base interactions energy: -161.025 where: short stacking energy: -90.992 Base-Backbone interact. energy: -0.408 local terms energy: -93.093019 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -25.685 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: 9 Temperature: 0.950000 Total energy: -272.286188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.286188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.089324 (E_RNA) where: Base-Base interactions energy: -185.562 where: short stacking energy: -70.144 Base-Backbone interact. energy: 0.249 local terms energy: -87.776877 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.803 (S_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: 9 Temperature: 1.000000 Total energy: -259.129067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.129067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.149624 (E_RNA) where: Base-Base interactions energy: -166.069 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.166 local terms energy: -92.914426 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.021 (S_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: 9 Temperature: 1.050000 Total energy: -257.432193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.432193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.702605 (E_RNA) where: Base-Base interactions energy: -170.464 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.257 local terms energy: -86.981871 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.270 (S_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: 9 Temperature: 1.100000 Total energy: -194.657560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.657560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.667483 (E_RNA) where: Base-Base interactions energy: -114.570 where: short stacking energy: -69.577 Base-Backbone interact. energy: -0.137 local terms energy: -79.960099 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -179.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.987411 (E_RNA) where: Base-Base interactions energy: -94.664 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.549 local terms energy: -84.774315 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.067 (S_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: 9 Temperature: 1.200000 Total energy: -165.674110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.674110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.818117 (E_RNA) where: Base-Base interactions energy: -88.830 where: short stacking energy: -46.531 Base-Backbone interact. energy: -0.319 local terms energy: -76.669126 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -168.328625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.328625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.328625 (E_RNA) where: Base-Base interactions energy: -93.507 where: short stacking energy: -49.792 Base-Backbone interact. energy: 1.307 local terms energy: -76.128630 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -5.777 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -158.081543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.081543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.098408 (E_RNA) where: Base-Base interactions energy: -87.980 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.126 local terms energy: -69.993172 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -140.091661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.091661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.142892 (E_RNA) where: Base-Base interactions energy: -75.234 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.553 local terms energy: -64.356075 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -286.564550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.564550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.564550 (E_RNA) where: Base-Base interactions energy: -186.206 where: short stacking energy: -77.139 Base-Backbone interact. energy: -0.186 local terms energy: -100.172992 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -23.419 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -258.239615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.239615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.239615 (E_RNA) where: Base-Base interactions energy: -157.846 where: short stacking energy: -87.728 Base-Backbone interact. energy: -0.955 local terms energy: -99.438406 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -22.332 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: 10 Temperature: 1.000000 Total energy: -261.477430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.477430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.493713 (E_RNA) where: Base-Base interactions energy: -162.368 where: short stacking energy: -74.448 Base-Backbone interact. energy: -0.177 local terms energy: -98.949472 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -261.992596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.992596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.013840 (E_RNA) where: Base-Base interactions energy: -166.285 where: short stacking energy: -65.043 Base-Backbone interact. energy: -0.300 local terms energy: -95.429309 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -206.785668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.785668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.826315 (E_RNA) where: Base-Base interactions energy: -116.971 where: short stacking energy: -67.557 Base-Backbone interact. energy: -0.784 local terms energy: -89.070775 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -219.456139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.456139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.456139 (E_RNA) where: Base-Base interactions energy: -128.494 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.006 local terms energy: -90.956487 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -25.673 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: 10 Temperature: 1.200000 Total energy: -174.224723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.224723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.320395 (E_RNA) where: Base-Base interactions energy: -104.378 where: short stacking energy: -48.840 Base-Backbone interact. energy: -0.499 local terms energy: -69.444009 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.096 (S_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: 10 Temperature: 1.250000 Total energy: -158.988980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.988980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.388677 (E_RNA) where: Base-Base interactions energy: -82.980 where: short stacking energy: -43.801 Base-Backbone interact. energy: -0.995 local terms energy: -75.414328 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.400 (S_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: 10 Temperature: 1.300000 Total energy: -164.291335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.291335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.609492 (E_RNA) where: Base-Base interactions energy: -97.296 where: short stacking energy: -55.300 Base-Backbone interact. energy: -0.356 local terms energy: -66.958253 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -8.396 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -161.934886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.934886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.976163 (E_RNA) where: Base-Base interactions energy: -87.991 where: short stacking energy: -43.789 Base-Backbone interact. energy: -0.015 local terms energy: -73.969938 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -303.323823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.323823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.339158 (E_RNA) where: Base-Base interactions energy: -209.666 where: short stacking energy: -73.137 Base-Backbone interact. energy: -1.214 local terms energy: -92.459990 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.015 (S_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: 11 Temperature: 0.950000 Total energy: -273.762366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.762366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.762366 (E_RNA) where: Base-Base interactions energy: -179.926 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.648 local terms energy: -93.188301 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -16.883 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -244.786874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.786874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.786874 (E_RNA) where: Base-Base interactions energy: -149.588 where: short stacking energy: -71.074 Base-Backbone interact. energy: 1.190 local terms energy: -96.388130 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -20.929 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -267.912882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.912882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.219132 (E_RNA) where: Base-Base interactions energy: -178.245 where: short stacking energy: -71.132 Base-Backbone interact. energy: -1.158 local terms energy: -88.815899 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.306 (S_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: 11 Temperature: 1.100000 Total energy: -194.441354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.441354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.453945 (E_RNA) where: Base-Base interactions energy: -115.150 where: short stacking energy: -72.588 Base-Backbone interact. energy: -0.270 local terms energy: -79.033942 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -208.213223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.213223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.213223 (E_RNA) where: Base-Base interactions energy: -128.047 where: short stacking energy: -62.930 Base-Backbone interact. energy: -0.169 local terms energy: -79.996949 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -11.723 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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -185.838447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.838447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.869407 (E_RNA) where: Base-Base interactions energy: -104.433 where: short stacking energy: -55.032 Base-Backbone interact. energy: -0.788 local terms energy: -80.648038 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.031 (S_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: 11 Temperature: 1.250000 Total energy: -179.971376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.971376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.014311 (E_RNA) where: Base-Base interactions energy: -101.245 where: short stacking energy: -42.600 Base-Backbone interact. energy: -0.204 local terms energy: -78.565932 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.043 (S_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: 11 Temperature: 1.300000 Total energy: -157.501900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.501900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.855771 (E_RNA) where: Base-Base interactions energy: -81.226 where: short stacking energy: -44.925 Base-Backbone interact. energy: -0.164 local terms energy: -76.465907 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -147.386727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.386727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.240770 (E_RNA) where: Base-Base interactions energy: -73.078 where: short stacking energy: -45.221 Base-Backbone interact. energy: -0.079 local terms energy: -75.084183 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.854 (S_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: 12 Temperature: 0.900000 Total energy: -287.561952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.561952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.609912 (E_RNA) where: Base-Base interactions energy: -199.386 where: short stacking energy: -78.512 Base-Backbone interact. energy: -0.110 local terms energy: -88.114219 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.048 (S_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: 12 Temperature: 0.950000 Total energy: -271.696282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.696282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.700200 (E_RNA) where: Base-Base interactions energy: -179.461 where: short stacking energy: -86.004 Base-Backbone interact. energy: -0.396 local terms energy: -91.842986 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -293.970763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.970763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.630772 (E_RNA) where: Base-Base interactions energy: -202.509 where: short stacking energy: -73.724 Base-Backbone interact. energy: 0.670 local terms energy: -92.792124 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. 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: -228.647674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.647674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.725149 (E_RNA) where: Base-Base interactions energy: -139.283 where: short stacking energy: -70.163 Base-Backbone interact. energy: -0.403 local terms energy: -89.039286 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.077 (S_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: 12 Temperature: 1.100000 Total energy: -236.583660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.583660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.583660 (E_RNA) where: Base-Base interactions energy: -151.384 where: short stacking energy: -65.755 Base-Backbone interact. energy: -1.092 local terms energy: -84.108219 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -10.927 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: -169.877951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.877951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.932524 (E_RNA) where: Base-Base interactions energy: -93.300 where: short stacking energy: -47.561 Base-Backbone interact. energy: -0.221 local terms energy: -76.411965 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.055 (S_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: -171.988127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.988127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.178733 (E_RNA) where: Base-Base interactions energy: -100.581 where: short stacking energy: -48.346 Base-Backbone interact. energy: -0.501 local terms energy: -71.097245 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -171.671690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.671690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.868046 (E_RNA) where: Base-Base interactions energy: -95.500 where: short stacking energy: -48.339 Base-Backbone interact. energy: -0.125 local terms energy: -76.242752 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.196 (S_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: 12 Temperature: 1.300000 Total energy: -166.929861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.929861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.929861 (E_RNA) where: Base-Base interactions energy: -94.610 where: short stacking energy: -49.254 Base-Backbone interact. energy: 2.479 local terms energy: -74.798293 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -9.427 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: 12 Temperature: 1.350000 Total energy: -148.360567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.360567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.510308 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -44.622 Base-Backbone interact. energy: -0.207 local terms energy: -70.510061 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.150 (S_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: 13 Temperature: 0.900000 Total energy: -301.772103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.772103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.772103 (E_RNA) where: Base-Base interactions energy: -207.947 where: short stacking energy: -79.131 Base-Backbone interact. energy: -0.184 local terms energy: -93.641101 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -293.523563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.523563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.553127 (E_RNA) where: Base-Base interactions energy: -203.228 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.188 local terms energy: -90.136983 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.030 (S_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: 13 Temperature: 1.000000 Total energy: -273.000211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.000211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.028044 (E_RNA) where: Base-Base interactions energy: -171.180 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.047 local terms energy: -101.801508 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.028 (S_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: 13 Temperature: 1.050000 Total energy: -248.131344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.131344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.155847 (E_RNA) where: Base-Base interactions energy: -171.938 where: short stacking energy: -64.064 Base-Backbone interact. energy: -1.315 local terms energy: -74.902752 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.025 (S_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: -233.581261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.581261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.599102 (E_RNA) where: Base-Base interactions energy: -146.296 where: short stacking energy: -73.562 Base-Backbone interact. energy: -0.298 local terms energy: -87.004573 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: -184.575865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.575865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.596255 (E_RNA) where: Base-Base interactions energy: -116.732 where: short stacking energy: -49.084 Base-Backbone interact. energy: -0.395 local terms energy: -67.469385 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. 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: -172.636695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.636695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.669689 (E_RNA) where: Base-Base interactions energy: -96.420 where: short stacking energy: -44.742 Base-Backbone interact. energy: -0.233 local terms energy: -76.016288 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.033 (S_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: 13 Temperature: 1.250000 Total energy: -168.021218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.021218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.033831 (E_RNA) where: Base-Base interactions energy: -97.493 where: short stacking energy: -55.134 Base-Backbone interact. energy: -0.363 local terms energy: -70.177648 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -158.648808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.648808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.674239 (E_RNA) where: Base-Base interactions energy: -93.243 where: short stacking energy: -38.074 Base-Backbone interact. energy: -0.295 local terms energy: -65.136644 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -3.675 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -167.637615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.637615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.676994 (E_RNA) where: Base-Base interactions energy: -95.314 where: short stacking energy: -52.353 Base-Backbone interact. energy: 0.247 local terms energy: -72.609524 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -293.223920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.223920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.255686 (E_RNA) where: Base-Base interactions energy: -199.782 where: short stacking energy: -86.894 Base-Backbone interact. energy: 0.419 local terms energy: -93.892223 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.032 (S_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: 14 Temperature: 0.950000 Total energy: -281.720605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.720605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.732270 (E_RNA) where: Base-Base interactions energy: -196.327 where: short stacking energy: -69.753 Base-Backbone interact. energy: 0.423 local terms energy: -85.828464 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.012 (S_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: 14 Temperature: 1.000000 Total energy: -294.523005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.523005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.540846 (E_RNA) where: Base-Base interactions energy: -207.460 where: short stacking energy: -63.983 Base-Backbone interact. energy: -0.782 local terms energy: -86.298676 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.018 (S_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: 14 Temperature: 1.050000 Total energy: -236.201803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.201803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.285540 (E_RNA) where: Base-Base interactions energy: -150.713 where: short stacking energy: -72.142 Base-Backbone interact. energy: 0.049 local terms energy: -85.621103 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. 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: -217.454650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.454650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.513091 (E_RNA) where: Base-Base interactions energy: -134.252 where: short stacking energy: -57.034 Base-Backbone interact. energy: -0.167 local terms energy: -83.093320 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.058 (S_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: -217.604834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.604834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.604834 (E_RNA) where: Base-Base interactions energy: -134.170 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.146 local terms energy: -83.288996 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -21.300 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: 14 Temperature: 1.200000 Total energy: -176.235167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.235167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.293096 (E_RNA) where: Base-Base interactions energy: -97.109 where: short stacking energy: -51.704 Base-Backbone interact. energy: -0.249 local terms energy: -78.934843 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.058 (S_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: 14 Temperature: 1.250000 Total energy: -154.859474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.859474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.201803 (E_RNA) where: Base-Base interactions energy: -79.548 where: short stacking energy: -39.133 Base-Backbone interact. energy: -0.175 local terms energy: -75.479001 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -170.105293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.105293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.324291 (E_RNA) where: Base-Base interactions energy: -90.494 where: short stacking energy: -51.215 Base-Backbone interact. energy: -0.210 local terms energy: -79.620891 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -150.378422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.378422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.379795 (E_RNA) where: Base-Base interactions energy: -79.674 where: short stacking energy: -31.127 Base-Backbone interact. energy: 1.390 local terms energy: -72.095868 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -300.983940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.983940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.247106 (E_RNA) where: Base-Base interactions energy: -201.564 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.153 local terms energy: -99.529782 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -309.345451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.345451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.403849 (E_RNA) where: Base-Base interactions energy: -214.095 where: short stacking energy: -74.921 Base-Backbone interact. energy: -0.658 local terms energy: -94.651073 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. 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: -294.370571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.370571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.370571 (E_RNA) where: Base-Base interactions energy: -202.379 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.092 local terms energy: -91.899760 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -21.674 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: 15 Temperature: 1.050000 Total energy: -248.445373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.445373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.445373 (E_RNA) where: Base-Base interactions energy: -166.569 where: short stacking energy: -80.155 Base-Backbone interact. energy: -0.455 local terms energy: -81.421505 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -20.250 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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -235.433091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.433091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.433091 (E_RNA) where: Base-Base interactions energy: -146.958 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.643 local terms energy: -87.832737 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -20.327 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: 15 Temperature: 1.150000 Total energy: -191.825295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.825295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.825295 (E_RNA) where: Base-Base interactions energy: -114.079 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.954 local terms energy: -76.792576 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -11.694 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: 15 Temperature: 1.200000 Total energy: -171.234972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.234972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.345653 (E_RNA) where: Base-Base interactions energy: -97.351 where: short stacking energy: -57.609 Base-Backbone interact. energy: -0.280 local terms energy: -73.714543 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -163.583012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.583012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.947517 (E_RNA) where: Base-Base interactions energy: -100.332 where: short stacking energy: -44.744 Base-Backbone interact. energy: -0.519 local terms energy: -63.096660 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.365 (S_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: 15 Temperature: 1.300000 Total energy: -153.216909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.216909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.555337 (E_RNA) where: Base-Base interactions energy: -82.043 where: short stacking energy: -44.914 Base-Backbone interact. energy: -0.068 local terms energy: -71.445098 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -162.336616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.336616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.399544 (E_RNA) where: Base-Base interactions energy: -95.302 where: short stacking energy: -52.660 Base-Backbone interact. energy: 1.391 local terms energy: -68.488709 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -293.441751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.441751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.459590 (E_RNA) where: Base-Base interactions energy: -209.405 where: short stacking energy: -75.396 Base-Backbone interact. energy: -0.456 local terms energy: -83.597848 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -287.897881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.897881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.902174 (E_RNA) where: Base-Base interactions energy: -199.304 where: short stacking energy: -91.534 Base-Backbone interact. energy: -0.017 local terms energy: -88.580797 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. 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: -277.032362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.032362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.297651 (E_RNA) where: Base-Base interactions energy: -180.382 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.014 local terms energy: -97.901498 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -232.735731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.735731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.737635 (E_RNA) where: Base-Base interactions energy: -149.594 where: short stacking energy: -67.291 Base-Backbone interact. energy: -0.061 local terms energy: -83.082809 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.002 (S_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: 16 Temperature: 1.100000 Total energy: -232.423245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.423245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.423245 (E_RNA) where: Base-Base interactions energy: -153.473 where: short stacking energy: -65.382 Base-Backbone interact. energy: 0.110 local terms energy: -79.060119 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -10.127 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: 16 Temperature: 1.150000 Total energy: -176.267626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.267626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.373721 (E_RNA) where: Base-Base interactions energy: -102.506 where: short stacking energy: -45.317 Base-Backbone interact. energy: 0.091 local terms energy: -73.958375 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. 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: -176.539150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.539150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.664569 (E_RNA) where: Base-Base interactions energy: -97.518 where: short stacking energy: -40.372 Base-Backbone interact. energy: -0.335 local terms energy: -78.812360 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -172.064496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.064496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.072669 (E_RNA) where: Base-Base interactions energy: -108.420 where: short stacking energy: -50.227 Base-Backbone interact. energy: -0.178 local terms energy: -63.475545 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.008 (S_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: 16 Temperature: 1.300000 Total energy: -199.563102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.563102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.674431 (E_RNA) where: Base-Base interactions energy: -125.661 where: short stacking energy: -61.573 Base-Backbone interact. energy: -1.075 local terms energy: -72.938348 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.111 (S_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: -157.029846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.029846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.029846 (E_RNA) where: Base-Base interactions energy: -80.375 where: short stacking energy: -43.401 Base-Backbone interact. energy: -0.577 local terms energy: -76.077805 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -6.196 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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -317.291532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.291532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.308012 (E_RNA) where: Base-Base interactions energy: -225.662 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.485 local terms energy: -91.160865 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 0.016 (S_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: 17 Temperature: 0.950000 Total energy: -285.311081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.311081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.762933 (E_RNA) where: Base-Base interactions energy: -193.288 where: short stacking energy: -84.786 Base-Backbone interact. energy: 0.030 local terms energy: -92.505403 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -290.783628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.783628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.873633 (E_RNA) where: Base-Base interactions energy: -189.733 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.227 local terms energy: -100.914019 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.090 (S_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: 17 Temperature: 1.050000 Total energy: -250.846194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.846194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.963730 (E_RNA) where: Base-Base interactions energy: -163.559 where: short stacking energy: -79.177 Base-Backbone interact. energy: -0.061 local terms energy: -87.343236 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -222.732589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.732589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.756631 (E_RNA) where: Base-Base interactions energy: -135.708 where: short stacking energy: -67.193 Base-Backbone interact. energy: -0.698 local terms energy: -86.350813 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -176.589582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.589582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.589582 (E_RNA) where: Base-Base interactions energy: -101.494 where: short stacking energy: -43.635 Base-Backbone interact. energy: -0.210 local terms energy: -74.885452 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -0.499 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: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -172.785738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.785738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.819762 (E_RNA) where: Base-Base interactions energy: -92.362 where: short stacking energy: -47.874 Base-Backbone interact. energy: -0.305 local terms energy: -80.151993 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.034 (S_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: 17 Temperature: 1.250000 Total energy: -225.384984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.384984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.385305 (E_RNA) where: Base-Base interactions energy: -145.444 where: short stacking energy: -53.320 Base-Backbone interact. energy: -0.090 local terms energy: -79.851286 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -7.305 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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -171.813770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.813770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.813770 (E_RNA) where: Base-Base interactions energy: -102.640 where: short stacking energy: -38.700 Base-Backbone interact. energy: -0.714 local terms energy: -68.459824 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -139.139263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.139263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.188504 (E_RNA) where: Base-Base interactions energy: -84.831 where: short stacking energy: -41.121 Base-Backbone interact. energy: -1.066 local terms energy: -53.291403 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -307.134988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.134988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.138148 (E_RNA) where: Base-Base interactions energy: -212.743 where: short stacking energy: -71.336 Base-Backbone interact. energy: -0.878 local terms energy: -93.517367 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.003 (S_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: 18 Temperature: 0.950000 Total energy: -277.003250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.003250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.149274 (E_RNA) where: Base-Base interactions energy: -181.740 where: short stacking energy: -75.258 Base-Backbone interact. energy: -0.974 local terms energy: -94.435982 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -298.113711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.113711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.113711 (E_RNA) where: Base-Base interactions energy: -191.776 where: short stacking energy: -83.440 Base-Backbone interact. energy: -0.365 local terms energy: -105.973234 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -22.878 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: 18 Temperature: 1.050000 Total energy: -246.219875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.219875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.219875 (E_RNA) where: Base-Base interactions energy: -156.159 where: short stacking energy: -74.067 Base-Backbone interact. energy: 0.379 local terms energy: -90.440140 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -188.846720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.846720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.926767 (E_RNA) where: Base-Base interactions energy: -106.302 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.581 local terms energy: -82.043688 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -180.324866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.324866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.330759 (E_RNA) where: Base-Base interactions energy: -107.797 where: short stacking energy: -66.019 Base-Backbone interact. energy: -0.129 local terms energy: -72.404364 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.006 (S_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: 18 Temperature: 1.200000 Total energy: -241.289019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.289019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.121243 (E_RNA) where: Base-Base interactions energy: -157.767 where: short stacking energy: -74.202 Base-Backbone interact. energy: 2.050 local terms energy: -86.404687 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -165.996392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.996392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.280678 (E_RNA) where: Base-Base interactions energy: -81.892 where: short stacking energy: -45.532 Base-Backbone interact. energy: 0.195 local terms energy: -84.583171 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -159.084300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.084300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.278893 (E_RNA) where: Base-Base interactions energy: -86.727 where: short stacking energy: -43.483 Base-Backbone interact. energy: -0.041 local terms energy: -72.511824 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -143.241238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.241238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.332277 (E_RNA) where: Base-Base interactions energy: -78.521 where: short stacking energy: -36.833 Base-Backbone interact. energy: -0.364 local terms energy: -64.446872 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -321.812543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.812543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.812543 (E_RNA) where: Base-Base interactions energy: -232.602 where: short stacking energy: -78.986 Base-Backbone interact. energy: -0.657 local terms energy: -88.553604 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -295.741513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.741513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.741713 (E_RNA) where: Base-Base interactions energy: -192.370 where: short stacking energy: -82.648 Base-Backbone interact. energy: -0.216 local terms energy: -103.156518 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -266.847893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.847893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.006953 (E_RNA) where: Base-Base interactions energy: -172.138 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.670 local terms energy: -94.199632 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.159 (S_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: 19 Temperature: 1.050000 Total energy: -189.508229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.508229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.575935 (E_RNA) where: Base-Base interactions energy: -106.313 where: short stacking energy: -66.424 Base-Backbone interact. energy: -1.204 local terms energy: -82.059357 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.068 (S_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: 19 Temperature: 1.100000 Total energy: -229.403657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.403657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.582244 (E_RNA) where: Base-Base interactions energy: -142.104 where: short stacking energy: -65.168 Base-Backbone interact. energy: -0.159 local terms energy: -87.318724 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.179 (S_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: 19 Temperature: 1.150000 Total energy: -264.803462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.803462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.887118 (E_RNA) where: Base-Base interactions energy: -187.831 where: short stacking energy: -81.296 Base-Backbone interact. energy: 0.945 local terms energy: -78.001287 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -161.354625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.354625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.354625 (E_RNA) where: Base-Base interactions energy: -91.225 where: short stacking energy: -55.796 Base-Backbone interact. energy: -0.157 local terms energy: -69.972576 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -13.790 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: 19 Temperature: 1.250000 Total energy: -155.413705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.413705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.457179 (E_RNA) where: Base-Base interactions energy: -80.228 where: short stacking energy: -45.230 Base-Backbone interact. energy: -0.297 local terms energy: -74.932038 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -157.427501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.427501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.904382 (E_RNA) where: Base-Base interactions energy: -82.961 where: short stacking energy: -37.483 Base-Backbone interact. energy: -0.182 local terms energy: -74.761050 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -148.128647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.128647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.167897 (E_RNA) where: Base-Base interactions energy: -82.700 where: short stacking energy: -32.875 Base-Backbone interact. energy: -0.314 local terms energy: -65.153844 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -311.885433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.885433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.885433 (E_RNA) where: Base-Base interactions energy: -221.452 where: short stacking energy: -74.333 Base-Backbone interact. energy: -0.580 local terms energy: -89.853647 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -301.191362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.191362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.191362 (E_RNA) where: Base-Base interactions energy: -203.612 where: short stacking energy: -89.875 Base-Backbone interact. energy: -0.203 local terms energy: -97.376315 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -210.629750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.629750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.629750 (E_RNA) where: Base-Base interactions energy: -114.499 where: short stacking energy: -73.961 Base-Backbone interact. energy: -0.031 local terms energy: -96.100165 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -19.712 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -255.042368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.042368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.196295 (E_RNA) where: Base-Base interactions energy: -163.770 where: short stacking energy: -60.002 Base-Backbone interact. energy: -0.242 local terms energy: -91.184255 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. 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: -284.589192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.589192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.657211 (E_RNA) where: Base-Base interactions energy: -193.278 where: short stacking energy: -83.619 Base-Backbone interact. energy: -0.183 local terms energy: -91.196560 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -228.176270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.176270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.339579 (E_RNA) where: Base-Base interactions energy: -146.048 where: short stacking energy: -56.620 Base-Backbone interact. energy: -0.177 local terms energy: -82.114295 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.163 (S_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: 20 Temperature: 1.200000 Total energy: -173.396459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.396459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.400125 (E_RNA) where: Base-Base interactions energy: -96.804 where: short stacking energy: -47.084 Base-Backbone interact. energy: -0.228 local terms energy: -76.368262 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -161.765842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.765842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.775487 (E_RNA) where: Base-Base interactions energy: -90.327 where: short stacking energy: -46.251 Base-Backbone interact. energy: 1.281 local terms energy: -72.730337 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -156.564825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.564825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.564825 (E_RNA) where: Base-Base interactions energy: -88.281 where: short stacking energy: -46.249 Base-Backbone interact. energy: -0.165 local terms energy: -68.118816 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -150.360306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.360306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.494551 (E_RNA) where: Base-Base interactions energy: -76.379 where: short stacking energy: -49.070 Base-Backbone interact. energy: -1.482 local terms energy: -72.633203 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -318.892338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.892338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.892338 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -72.531 Base-Backbone interact. energy: -1.542 local terms energy: -97.064668 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -294.753353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.753353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.753353 (E_RNA) where: Base-Base interactions energy: -190.881 where: short stacking energy: -84.208 Base-Backbone interact. energy: -0.991 local terms energy: -102.881490 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -194.260734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.260734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.356596 (E_RNA) where: Base-Base interactions energy: -109.929 where: short stacking energy: -58.524 Base-Backbone interact. energy: -0.137 local terms energy: -84.290534 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -256.436200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.436200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.597794 (E_RNA) where: Base-Base interactions energy: -172.808 where: short stacking energy: -71.592 Base-Backbone interact. energy: -0.177 local terms energy: -83.612679 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. 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: -268.773316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.773316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.791667 (E_RNA) where: Base-Base interactions energy: -184.366 where: short stacking energy: -73.084 Base-Backbone interact. energy: 1.217 local terms energy: -85.643334 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -232.527533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.527533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.527533 (E_RNA) where: Base-Base interactions energy: -146.829 where: short stacking energy: -70.007 Base-Backbone interact. energy: 0.126 local terms energy: -85.824032 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -15.271 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -168.811871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.811871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.811871 (E_RNA) where: Base-Base interactions energy: -91.574 where: short stacking energy: -43.779 Base-Backbone interact. energy: -0.361 local terms energy: -76.877259 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -9.369 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -165.636817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.636817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.636817 (E_RNA) where: Base-Base interactions energy: -94.866 where: short stacking energy: -40.398 Base-Backbone interact. energy: -0.068 local terms energy: -70.702607 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -6.448 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -160.351874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.351874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.365479 (E_RNA) where: Base-Base interactions energy: -96.741 where: short stacking energy: -53.306 Base-Backbone interact. energy: -0.494 local terms energy: -63.130843 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.014 (S_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: 21 Temperature: 1.350000 Total energy: -154.908771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.908771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.914872 (E_RNA) where: Base-Base interactions energy: -80.416 where: short stacking energy: -42.801 Base-Backbone interact. energy: 1.023 local terms energy: -75.521988 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -320.873517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.873517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.873517 (E_RNA) where: Base-Base interactions energy: -228.662 where: short stacking energy: -72.548 Base-Backbone interact. energy: 0.041 local terms energy: -92.253246 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -294.857397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.857397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.859837 (E_RNA) where: Base-Base interactions energy: -199.361 where: short stacking energy: -89.596 Base-Backbone interact. energy: 0.525 local terms energy: -96.024147 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -268.188192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.188192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.822844 (E_RNA) where: Base-Base interactions energy: -177.454 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.420 local terms energy: -90.949280 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -200.781356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.781356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.946714 (E_RNA) where: Base-Base interactions energy: -110.126 where: short stacking energy: -72.409 Base-Backbone interact. energy: -0.112 local terms energy: -90.709184 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -280.741093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.741093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.750406 (E_RNA) where: Base-Base interactions energy: -188.539 where: short stacking energy: -82.281 Base-Backbone interact. energy: 0.285 local terms energy: -92.496289 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -246.002821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.002821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.002821 (E_RNA) where: Base-Base interactions energy: -164.914 where: short stacking energy: -80.735 Base-Backbone interact. energy: -0.023 local terms energy: -81.066414 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -17.635 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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -177.443235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.443235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.647805 (E_RNA) where: Base-Base interactions energy: -93.314 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.222 local terms energy: -84.111560 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -166.741967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.741967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.828730 (E_RNA) where: Base-Base interactions energy: -91.734 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.216 local terms energy: -74.878542 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -145.281025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.281025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.338628 (E_RNA) where: Base-Base interactions energy: -84.170 where: short stacking energy: -39.254 Base-Backbone interact. energy: -0.827 local terms energy: -60.341485 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 0.058 (S_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: 22 Temperature: 1.350000 Total energy: -159.906039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.906039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.937528 (E_RNA) where: Base-Base interactions energy: -86.451 where: short stacking energy: -35.163 Base-Backbone interact. energy: -0.241 local terms energy: -73.245287 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -308.582881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.582881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.582881 (E_RNA) where: Base-Base interactions energy: -218.470 where: short stacking energy: -68.005 Base-Backbone interact. energy: -0.591 local terms energy: -89.522008 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -13.957 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: 23 Temperature: 0.950000 Total energy: -284.686379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.686379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.328380 (E_RNA) where: Base-Base interactions energy: -189.066 where: short stacking energy: -78.812 Base-Backbone interact. energy: -0.300 local terms energy: -95.962375 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -292.934704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.934704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.982096 (E_RNA) where: Base-Base interactions energy: -193.817 where: short stacking energy: -85.994 Base-Backbone interact. energy: -0.041 local terms energy: -99.124618 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -279.471232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.471232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.525543 (E_RNA) where: Base-Base interactions energy: -185.848 where: short stacking energy: -77.078 Base-Backbone interact. energy: -0.629 local terms energy: -93.049247 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -195.143171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.143171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.143171 (E_RNA) where: Base-Base interactions energy: -104.686 where: short stacking energy: -68.253 Base-Backbone interact. energy: -0.213 local terms energy: -90.244247 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -21.539 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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -252.360828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.360828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.436116 (E_RNA) where: Base-Base interactions energy: -172.711 where: short stacking energy: -79.417 Base-Backbone interact. energy: -0.140 local terms energy: -79.584582 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.075 (S_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: 23 Temperature: 1.200000 Total energy: -180.051375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.051375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.126548 (E_RNA) where: Base-Base interactions energy: -96.990 where: short stacking energy: -51.207 Base-Backbone interact. energy: -0.286 local terms energy: -82.850072 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -158.766065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.766065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.914117 (E_RNA) where: Base-Base interactions energy: -87.862 where: short stacking energy: -48.989 Base-Backbone interact. energy: -0.289 local terms energy: -70.763199 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -173.552073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.552073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.730769 (E_RNA) where: Base-Base interactions energy: -97.605 where: short stacking energy: -51.473 Base-Backbone interact. energy: -0.446 local terms energy: -75.679757 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.179 (S_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: 23 Temperature: 1.350000 Total energy: -152.008055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.008055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.867290 (E_RNA) where: Base-Base interactions energy: -75.181 where: short stacking energy: -56.906 Base-Backbone interact. energy: -0.078 local terms energy: -77.608946 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -310.468788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.468788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.468788 (E_RNA) where: Base-Base interactions energy: -213.927 where: short stacking energy: -71.431 Base-Backbone interact. energy: 1.191 local terms energy: -97.732940 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -17.937 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: 24 Temperature: 0.950000 Total energy: -284.432582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.432582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.984515 (E_RNA) where: Base-Base interactions energy: -181.827 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.946 local terms energy: -102.211466 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -280.124823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.124823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.124823 (E_RNA) where: Base-Base interactions energy: -180.950 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.758 local terms energy: -98.417385 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -20.313 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: 24 Temperature: 1.050000 Total energy: -285.901955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.901955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.905875 (E_RNA) where: Base-Base interactions energy: -186.318 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.269 local terms energy: -99.319254 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.004 (S_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: 24 Temperature: 1.100000 Total energy: -258.329688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.329688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.340621 (E_RNA) where: Base-Base interactions energy: -163.389 where: short stacking energy: -72.908 Base-Backbone interact. energy: -0.001 local terms energy: -94.950974 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -182.209969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.209969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.226565 (E_RNA) where: Base-Base interactions energy: -98.233 where: short stacking energy: -54.855 Base-Backbone interact. energy: -0.345 local terms energy: -83.648716 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -163.578192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.578192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.582486 (E_RNA) where: Base-Base interactions energy: -91.310 where: short stacking energy: -48.627 Base-Backbone interact. energy: -0.142 local terms energy: -72.130793 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -162.707404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.707404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.707404 (E_RNA) where: Base-Base interactions energy: -96.363 where: short stacking energy: -48.068 Base-Backbone interact. energy: -0.675 local terms energy: -65.670156 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -4.142 tors. eta vs tors. theta energy: -9.011 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -156.360878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.360878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.538852 (E_RNA) where: Base-Base interactions energy: -84.446 where: short stacking energy: -49.825 Base-Backbone interact. energy: -0.023 local terms energy: -72.069457 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.178 (S_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: 24 Temperature: 1.350000 Total energy: -149.662576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.662576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.446535 (E_RNA) where: Base-Base interactions energy: -87.232 where: short stacking energy: -39.508 Base-Backbone interact. energy: 3.887 local terms energy: -67.101760 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -308.208447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.208447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.208447 (E_RNA) where: Base-Base interactions energy: -216.697 where: short stacking energy: -61.488 Base-Backbone interact. energy: -0.839 local terms energy: -90.671956 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -13.495 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -298.493394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.493394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.533531 (E_RNA) where: Base-Base interactions energy: -197.263 where: short stacking energy: -99.139 Base-Backbone interact. energy: -0.280 local terms energy: -100.990698 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -272.464329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.464329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.126603 (E_RNA) where: Base-Base interactions energy: -184.264 where: short stacking energy: -73.789 Base-Backbone interact. energy: -0.335 local terms energy: -88.527612 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.662 (S_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: -263.892552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.892552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.981795 (E_RNA) where: Base-Base interactions energy: -170.437 where: short stacking energy: -70.583 Base-Backbone interact. energy: 0.587 local terms energy: -94.131801 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.089 (S_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: 25 Temperature: 1.100000 Total energy: -275.939689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.939689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.939689 (E_RNA) where: Base-Base interactions energy: -191.847 where: short stacking energy: -77.305 Base-Backbone interact. energy: -1.172 local terms energy: -82.921257 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -176.660591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.660591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.747299 (E_RNA) where: Base-Base interactions energy: -104.904 where: short stacking energy: -45.112 Base-Backbone interact. energy: -0.324 local terms energy: -71.518952 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -171.524700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.524700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.705263 (E_RNA) where: Base-Base interactions energy: -98.775 where: short stacking energy: -55.506 Base-Backbone interact. energy: -0.147 local terms energy: -72.783720 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -163.519420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.519420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.561736 (E_RNA) where: Base-Base interactions energy: -93.310 where: short stacking energy: -46.912 Base-Backbone interact. energy: -0.986 local terms energy: -69.266295 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -162.676988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.676988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.708521 (E_RNA) where: Base-Base interactions energy: -91.714 where: short stacking energy: -43.495 Base-Backbone interact. energy: 2.064 local terms energy: -73.058281 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.032 (S_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: 25 Temperature: 1.350000 Total energy: -162.085693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.085693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.816190 (E_RNA) where: Base-Base interactions energy: -90.428 where: short stacking energy: -54.314 Base-Backbone interact. energy: -0.355 local terms energy: -72.032873 where: bonds (distance) C4'-P energy: -9.163 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -309.252855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.252855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.354625 (E_RNA) where: Base-Base interactions energy: -211.528 where: short stacking energy: -91.732 Base-Backbone interact. energy: 0.833 local terms energy: -98.659209 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -299.004409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.004409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.149523 (E_RNA) where: Base-Base interactions energy: -213.952 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.209 local terms energy: -84.987910 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.145 (S_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: -274.634456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.634456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.634456 (E_RNA) where: Base-Base interactions energy: -175.708 where: short stacking energy: -84.312 Base-Backbone interact. energy: -0.283 local terms energy: -98.643618 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -21.313 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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -264.307647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.307647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.349379 (E_RNA) where: Base-Base interactions energy: -174.031 where: short stacking energy: -64.571 Base-Backbone interact. energy: -0.757 local terms energy: -89.561384 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.042 (S_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: 26 Temperature: 1.100000 Total energy: -283.183749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.183749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.183749 (E_RNA) where: Base-Base interactions energy: -192.959 where: short stacking energy: -76.043 Base-Backbone interact. energy: -1.350 local terms energy: -88.875458 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -20.540 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: 26 Temperature: 1.150000 Total energy: -188.363774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.363774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.636045 (E_RNA) where: Base-Base interactions energy: -117.607 where: short stacking energy: -47.191 Base-Backbone interact. energy: -0.364 local terms energy: -70.665026 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -165.812160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.812160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.832434 (E_RNA) where: Base-Base interactions energy: -89.140 where: short stacking energy: -40.558 Base-Backbone interact. energy: 0.051 local terms energy: -76.742803 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.020 (S_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: 26 Temperature: 1.250000 Total energy: -178.891566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.891566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.933836 (E_RNA) where: Base-Base interactions energy: -99.722 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.708 local terms energy: -78.503859 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.042 (S_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: 26 Temperature: 1.300000 Total energy: -188.017299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.017299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.020286 (E_RNA) where: Base-Base interactions energy: -117.131 where: short stacking energy: -60.835 Base-Backbone interact. energy: 0.722 local terms energy: -71.611095 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -165.925995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.925995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.925995 (E_RNA) where: Base-Base interactions energy: -100.088 where: short stacking energy: -39.203 Base-Backbone interact. energy: -0.134 local terms energy: -65.704379 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -9.314 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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -296.541547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.541547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.929283 (E_RNA) where: Base-Base interactions energy: -196.620 where: short stacking energy: -90.237 Base-Backbone interact. energy: -0.985 local terms energy: -99.324081 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.388 (S_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: 27 Temperature: 0.950000 Total energy: -283.689871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.689871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.719669 (E_RNA) where: Base-Base interactions energy: -190.796 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.054 local terms energy: -92.869149 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.030 (S_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: 27 Temperature: 1.000000 Total energy: -287.953079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.953079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.984589 (E_RNA) where: Base-Base interactions energy: -199.801 where: short stacking energy: -54.622 Base-Backbone interact. energy: -0.421 local terms energy: -87.762378 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -285.531839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.531839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.537165 (E_RNA) where: Base-Base interactions energy: -188.991 where: short stacking energy: -67.775 Base-Backbone interact. energy: 0.563 local terms energy: -97.108686 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -259.211091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.211091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.350622 (E_RNA) where: Base-Base interactions energy: -172.541 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.069 local terms energy: -86.740742 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -187.736981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.736981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.736981 (E_RNA) where: Base-Base interactions energy: -102.478 where: short stacking energy: -53.890 Base-Backbone interact. energy: -0.048 local terms energy: -85.211409 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -11.654 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: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -197.120517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.120517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.129424 (E_RNA) where: Base-Base interactions energy: -117.460 where: short stacking energy: -70.454 Base-Backbone interact. energy: -0.288 local terms energy: -79.381421 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.009 (S_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: 27 Temperature: 1.250000 Total energy: -196.875509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.875509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.875509 (E_RNA) where: Base-Base interactions energy: -124.836 where: short stacking energy: -64.271 Base-Backbone interact. energy: 0.017 local terms energy: -72.056794 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -14.672 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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -172.382411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.382411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.382411 (E_RNA) where: Base-Base interactions energy: -101.262 where: short stacking energy: -65.777 Base-Backbone interact. energy: -0.024 local terms energy: -71.096030 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -12.980 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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -160.682692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.682692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.977439 (E_RNA) where: Base-Base interactions energy: -94.606 where: short stacking energy: -49.870 Base-Backbone interact. energy: 0.889 local terms energy: -67.260674 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -285.207785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.207785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.220449 (E_RNA) where: Base-Base interactions energy: -185.809 where: short stacking energy: -85.717 Base-Backbone interact. energy: 0.394 local terms energy: -99.805367 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -298.503633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.503633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.503633 (E_RNA) where: Base-Base interactions energy: -193.757 where: short stacking energy: -88.295 Base-Backbone interact. energy: -0.315 local terms energy: -104.431745 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -28.666 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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -294.182089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.182089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.311367 (E_RNA) where: Base-Base interactions energy: -210.636 where: short stacking energy: -70.340 Base-Backbone interact. energy: 2.625 local terms energy: -86.300023 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -296.919327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.919327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.919327 (E_RNA) where: Base-Base interactions energy: -210.611 where: short stacking energy: -70.712 Base-Backbone interact. energy: 0.120 local terms energy: -86.428510 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -20.282 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: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -259.904556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.904556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.296356 (E_RNA) where: Base-Base interactions energy: -177.759 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.079 local terms energy: -82.458929 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -178.033997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.033997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.071493 (E_RNA) where: Base-Base interactions energy: -99.423 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.042 local terms energy: -78.606307 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.037 (S_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: 28 Temperature: 1.200000 Total energy: -175.218118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.218118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.248251 (E_RNA) where: Base-Base interactions energy: -93.236 where: short stacking energy: -48.239 Base-Backbone interact. energy: -0.180 local terms energy: -81.832512 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -173.269002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.269002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.003198 (E_RNA) where: Base-Base interactions energy: -100.444 where: short stacking energy: -58.863 Base-Backbone interact. energy: -0.147 local terms energy: -73.411724 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -154.387590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.387590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.454600 (E_RNA) where: Base-Base interactions energy: -86.178 where: short stacking energy: -43.049 Base-Backbone interact. energy: -0.240 local terms energy: -68.036982 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.067 (S_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: 28 Temperature: 1.350000 Total energy: -155.903549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.903549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.903549 (E_RNA) where: Base-Base interactions energy: -89.127 where: short stacking energy: -48.988 Base-Backbone interact. energy: -0.044 local terms energy: -66.732380 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -10.775 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: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -286.499248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.499248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.649479 (E_RNA) where: Base-Base interactions energy: -183.952 where: short stacking energy: -86.687 Base-Backbone interact. energy: 0.684 local terms energy: -103.381044 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -294.167428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.167428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.243741 (E_RNA) where: Base-Base interactions energy: -195.338 where: short stacking energy: -92.585 Base-Backbone interact. energy: -0.868 local terms energy: -98.037995 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -296.235061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.235061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.323240 (E_RNA) where: Base-Base interactions energy: -207.378 where: short stacking energy: -71.532 Base-Backbone interact. energy: 2.190 local terms energy: -91.135159 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -289.677046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.677046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.690327 (E_RNA) where: Base-Base interactions energy: -200.196 where: short stacking energy: -72.453 Base-Backbone interact. energy: -0.420 local terms energy: -89.074360 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -269.971253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.971253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.024896 (E_RNA) where: Base-Base interactions energy: -185.163 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.845 local terms energy: -84.017450 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -177.139638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.139638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.139638 (E_RNA) where: Base-Base interactions energy: -109.272 where: short stacking energy: -56.703 Base-Backbone interact. energy: -0.013 local terms energy: -67.854838 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -9.706 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -164.016245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.016245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.583636 (E_RNA) where: Base-Base interactions energy: -90.882 where: short stacking energy: -46.832 Base-Backbone interact. energy: -1.067 local terms energy: -72.634531 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -170.910192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.910192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.915221 (E_RNA) where: Base-Base interactions energy: -95.834 where: short stacking energy: -56.193 Base-Backbone interact. energy: -0.182 local terms energy: -74.898937 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -150.197259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.197259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.376105 (E_RNA) where: Base-Base interactions energy: -80.189 where: short stacking energy: -37.232 Base-Backbone interact. energy: -0.484 local terms energy: -69.702513 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.179 (S_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: 29 Temperature: 1.350000 Total energy: -158.347874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.347874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.347874 (E_RNA) where: Base-Base interactions energy: -82.046 where: short stacking energy: -41.976 Base-Backbone interact. energy: -0.006 local terms energy: -76.296058 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -12.013 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: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -300.864233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.864233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.864233 (E_RNA) where: Base-Base interactions energy: -198.318 where: short stacking energy: -89.101 Base-Backbone interact. energy: -0.202 local terms energy: -102.344481 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -26.035 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: 30 Temperature: 0.950000 Total energy: -282.654251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.654251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.781243 (E_RNA) where: Base-Base interactions energy: -180.383 where: short stacking energy: -93.966 Base-Backbone interact. energy: -0.026 local terms energy: -102.372287 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -284.650195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.650195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.701440 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -70.578 Base-Backbone interact. energy: -1.184 local terms energy: -88.891197 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -282.750869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.750869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.896173 (E_RNA) where: Base-Base interactions energy: -187.993 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.571 local terms energy: -94.331926 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -271.636581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.636581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.665406 (E_RNA) where: Base-Base interactions energy: -185.946 where: short stacking energy: -70.529 Base-Backbone interact. energy: 0.249 local terms energy: -85.968087 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -171.514977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.514977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.522902 (E_RNA) where: Base-Base interactions energy: -97.842 where: short stacking energy: -60.067 Base-Backbone interact. energy: -0.126 local terms energy: -73.554956 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -0.693 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.008 (S_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: 30 Temperature: 1.200000 Total energy: -165.744296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.744296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.744296 (E_RNA) where: Base-Base interactions energy: -100.764 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.178 local terms energy: -64.802897 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -5.681 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: 30 Temperature: 1.250000 Total energy: -169.980037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.980037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.281435 (E_RNA) where: Base-Base interactions energy: -88.860 where: short stacking energy: -57.211 Base-Backbone interact. energy: 0.001 local terms energy: -81.422450 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -152.101292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.101292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.227062 (E_RNA) where: Base-Base interactions energy: -79.478 where: short stacking energy: -44.916 Base-Backbone interact. energy: -0.203 local terms energy: -72.545957 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.126 (S_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: 30 Temperature: 1.350000 Total energy: -160.764284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.764284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.862249 (E_RNA) where: Base-Base interactions energy: -91.436 where: short stacking energy: -39.745 Base-Backbone interact. energy: -0.140 local terms energy: -69.286216 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -306.979941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.979941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.979941 (E_RNA) where: Base-Base interactions energy: -203.822 where: short stacking energy: -91.345 Base-Backbone interact. energy: -1.190 local terms energy: -101.967961 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -24.422 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: 31 Temperature: 0.950000 Total energy: -285.368124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.368124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.466992 (E_RNA) where: Base-Base interactions energy: -191.163 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.651 local terms energy: -93.652770 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -293.954484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.954484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.084083 (E_RNA) where: Base-Base interactions energy: -205.306 where: short stacking energy: -80.412 Base-Backbone interact. energy: -0.311 local terms energy: -88.466586 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -290.984844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.984844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.984844 (E_RNA) where: Base-Base interactions energy: -207.814 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.330 local terms energy: -82.841095 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -20.081 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -262.981584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.981584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.068588 (E_RNA) where: Base-Base interactions energy: -174.521 where: short stacking energy: -72.504 Base-Backbone interact. energy: -0.324 local terms energy: -88.222712 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -174.246505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.246505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.246505 (E_RNA) where: Base-Base interactions energy: -94.453 where: short stacking energy: -50.293 Base-Backbone interact. energy: 0.219 local terms energy: -80.012775 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -164.485256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.485256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.870260 (E_RNA) where: Base-Base interactions energy: -79.648 where: short stacking energy: -46.783 Base-Backbone interact. energy: -0.687 local terms energy: -84.535323 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -171.411540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.411540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.415400 (E_RNA) where: Base-Base interactions energy: -101.110 where: short stacking energy: -57.230 Base-Backbone interact. energy: -0.110 local terms energy: -70.195657 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -164.612049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.612049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.613012 (E_RNA) where: Base-Base interactions energy: -90.840 where: short stacking energy: -48.760 Base-Backbone interact. energy: -0.376 local terms energy: -73.397541 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.001 (S_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: 31 Temperature: 1.350000 Total energy: -146.379371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.379371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.536384 (E_RNA) where: Base-Base interactions energy: -78.042 where: short stacking energy: -36.710 Base-Backbone interact. energy: -0.736 local terms energy: -67.757874 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -289.143877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.143877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.310197 (E_RNA) where: Base-Base interactions energy: -184.989 where: short stacking energy: -90.219 Base-Backbone interact. energy: -1.866 local terms energy: -102.455296 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -303.771880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.771880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.842905 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.223 local terms energy: -99.435700 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -293.687836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.687836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.687836 (E_RNA) where: Base-Base interactions energy: -201.496 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.215 local terms energy: -91.977201 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -19.213 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: 32 Temperature: 1.050000 Total energy: -300.002009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.002009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.002009 (E_RNA) where: Base-Base interactions energy: -211.031 where: short stacking energy: -81.235 Base-Backbone interact. energy: -1.511 local terms energy: -87.460588 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -17.551 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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -257.582751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.582751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.585781 (E_RNA) where: Base-Base interactions energy: -177.316 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.441 local terms energy: -80.828875 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -195.601858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.601858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.634079 (E_RNA) where: Base-Base interactions energy: -114.111 where: short stacking energy: -71.668 Base-Backbone interact. energy: -0.110 local terms energy: -81.412702 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.032 (S_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: 32 Temperature: 1.200000 Total energy: -168.173533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.173533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.243220 (E_RNA) where: Base-Base interactions energy: -89.858 where: short stacking energy: -49.906 Base-Backbone interact. energy: -1.513 local terms energy: -76.871323 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.070 (S_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: 32 Temperature: 1.250000 Total energy: -152.085254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.085254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.321550 (E_RNA) where: Base-Base interactions energy: -83.182 where: short stacking energy: -37.726 Base-Backbone interact. energy: -0.063 local terms energy: -69.076369 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -167.525418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.525418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.772611 (E_RNA) where: Base-Base interactions energy: -92.581 where: short stacking energy: -52.276 Base-Backbone interact. energy: -0.226 local terms energy: -74.965117 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.247 (S_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: 32 Temperature: 1.350000 Total energy: -146.964374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.964374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.629633 (E_RNA) where: Base-Base interactions energy: -80.288 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.288 local terms energy: -67.053618 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -10.963 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -293.535809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.535809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.556929 (E_RNA) where: Base-Base interactions energy: -189.344 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.241 local terms energy: -103.971899 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -299.771873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.771873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.796295 (E_RNA) where: Base-Base interactions energy: -203.046 where: short stacking energy: -90.922 Base-Backbone interact. energy: -1.092 local terms energy: -95.658528 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -286.582261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.582261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.751843 (E_RNA) where: Base-Base interactions energy: -190.760 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.456 local terms energy: -95.535626 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -291.584483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.584483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.742480 (E_RNA) where: Base-Base interactions energy: -194.344 where: short stacking energy: -81.545 Base-Backbone interact. energy: -0.604 local terms energy: -96.794711 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -254.659378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.659378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.151578 (E_RNA) where: Base-Base interactions energy: -165.764 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.259 local terms energy: -89.128484 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.492 (S_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: 33 Temperature: 1.150000 Total energy: -184.176926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.176926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.176926 (E_RNA) where: Base-Base interactions energy: -99.372 where: short stacking energy: -60.139 Base-Backbone interact. energy: -0.300 local terms energy: -84.505032 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -15.663 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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -180.735452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.735452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.807768 (E_RNA) where: Base-Base interactions energy: -111.844 where: short stacking energy: -55.193 Base-Backbone interact. energy: 1.867 local terms energy: -70.830663 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -172.863245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.863245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.082781 (E_RNA) where: Base-Base interactions energy: -102.169 where: short stacking energy: -47.797 Base-Backbone interact. energy: 0.755 local terms energy: -71.668139 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.220 (S_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: 33 Temperature: 1.300000 Total energy: -146.583567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.583567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.761731 (E_RNA) where: Base-Base interactions energy: -81.911 where: short stacking energy: -37.056 Base-Backbone interact. energy: -0.824 local terms energy: -64.026247 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: 2.029 Dist. restrs. and SS energy: 0.178 (S_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: 33 Temperature: 1.350000 Total energy: -139.123333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.123333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.311087 (E_RNA) where: Base-Base interactions energy: -80.952 where: short stacking energy: -36.219 Base-Backbone interact. energy: -0.622 local terms energy: -57.737273 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -292.624316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.624316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.110302 (E_RNA) where: Base-Base interactions energy: -183.925 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.095 local terms energy: -109.090520 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -299.746768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.746768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.746768 (E_RNA) where: Base-Base interactions energy: -210.583 where: short stacking energy: -92.122 Base-Backbone interact. energy: -0.028 local terms energy: -89.136217 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -26.887 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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -296.475676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.475676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.581241 (E_RNA) where: Base-Base interactions energy: -206.535 where: short stacking energy: -79.035 Base-Backbone interact. energy: -0.370 local terms energy: -89.676501 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -278.585032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.585032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.608568 (E_RNA) where: Base-Base interactions energy: -181.653 where: short stacking energy: -56.994 Base-Backbone interact. energy: -0.605 local terms energy: -96.350450 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -217.739638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.739638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.981590 (E_RNA) where: Base-Base interactions energy: -135.992 where: short stacking energy: -67.317 Base-Backbone interact. energy: 1.640 local terms energy: -83.629165 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -173.949834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.949834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.986137 (E_RNA) where: Base-Base interactions energy: -94.969 where: short stacking energy: -55.006 Base-Backbone interact. energy: -0.368 local terms energy: -78.649265 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.036 (S_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: 34 Temperature: 1.200000 Total energy: -167.581634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.581634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.705381 (E_RNA) where: Base-Base interactions energy: -103.650 where: short stacking energy: -51.792 Base-Backbone interact. energy: 2.782 local terms energy: -66.837053 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -162.677154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.677154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.730451 (E_RNA) where: Base-Base interactions energy: -96.826 where: short stacking energy: -57.234 Base-Backbone interact. energy: -0.167 local terms energy: -65.737784 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. 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: -161.685037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.685037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.734073 (E_RNA) where: Base-Base interactions energy: -79.479 where: short stacking energy: -40.428 Base-Backbone interact. energy: -3.101 local terms energy: -79.154091 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.049 (S_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: 34 Temperature: 1.350000 Total energy: -147.523939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.523939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.694238 (E_RNA) where: Base-Base interactions energy: -89.317 where: short stacking energy: -38.782 Base-Backbone interact. energy: 0.748 local terms energy: -59.125545 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -300.630312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.630312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.891316 (E_RNA) where: Base-Base interactions energy: -206.208 where: short stacking energy: -78.831 Base-Backbone interact. energy: -1.382 local terms energy: -93.301715 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -289.285480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.285480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.365489 (E_RNA) where: Base-Base interactions energy: -196.819 where: short stacking energy: -74.193 Base-Backbone interact. energy: 0.440 local terms energy: -92.986270 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -294.180033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.180033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.204936 (E_RNA) where: Base-Base interactions energy: -190.053 where: short stacking energy: -80.108 Base-Backbone interact. energy: 0.350 local terms energy: -104.502478 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -275.744221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.744221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.153751 (E_RNA) where: Base-Base interactions energy: -181.003 where: short stacking energy: -77.912 Base-Backbone interact. energy: -1.222 local terms energy: -93.928708 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -223.724537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.724537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.252736 (E_RNA) where: Base-Base interactions energy: -147.204 where: short stacking energy: -77.421 Base-Backbone interact. energy: -0.491 local terms energy: -77.556770 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 1.528 (S_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: 35 Temperature: 1.150000 Total energy: -184.100349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.100349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.116050 (E_RNA) where: Base-Base interactions energy: -101.378 where: short stacking energy: -64.257 Base-Backbone interact. energy: -0.056 local terms energy: -82.681667 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.016 (S_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: 35 Temperature: 1.200000 Total energy: -175.721191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.721191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.083073 (E_RNA) where: Base-Base interactions energy: -105.952 where: short stacking energy: -47.160 Base-Backbone interact. energy: -0.780 local terms energy: -69.351527 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.362 (S_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: 35 Temperature: 1.250000 Total energy: -164.905850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.905850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.145040 (E_RNA) where: Base-Base interactions energy: -96.607 where: short stacking energy: -48.798 Base-Backbone interact. energy: -0.095 local terms energy: -68.442792 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -149.108829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.108829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.116263 (E_RNA) where: Base-Base interactions energy: -78.897 where: short stacking energy: -36.580 Base-Backbone interact. energy: -0.363 local terms energy: -69.856246 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.007 (S_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: 35 Temperature: 1.350000 Total energy: -144.351295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.351295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.686896 (E_RNA) where: Base-Base interactions energy: -69.094 where: short stacking energy: -41.189 Base-Backbone interact. energy: -0.119 local terms energy: -75.473499 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -300.418163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.418163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.482965 (E_RNA) where: Base-Base interactions energy: -205.800 where: short stacking energy: -88.566 Base-Backbone interact. energy: -0.262 local terms energy: -94.421319 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.065 (S_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: 36 Temperature: 0.950000 Total energy: -303.093169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.093169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.188931 (E_RNA) where: Base-Base interactions energy: -207.740 where: short stacking energy: -87.323 Base-Backbone interact. energy: -0.042 local terms energy: -95.407160 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -286.687249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.687249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.777970 (E_RNA) where: Base-Base interactions energy: -188.609 where: short stacking energy: -86.065 Base-Backbone interact. energy: -0.253 local terms energy: -97.916590 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -262.883691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.883691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.909602 (E_RNA) where: Base-Base interactions energy: -170.926 where: short stacking energy: -75.035 Base-Backbone interact. energy: -0.303 local terms energy: -91.681393 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -218.839335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.839335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.955510 (E_RNA) where: Base-Base interactions energy: -126.602 where: short stacking energy: -68.393 Base-Backbone interact. energy: -0.706 local terms energy: -91.647222 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.116 (S_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: 36 Temperature: 1.150000 Total energy: -191.904858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.904858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.913576 (E_RNA) where: Base-Base interactions energy: -107.653 where: short stacking energy: -64.661 Base-Backbone interact. energy: -0.013 local terms energy: -84.247496 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 0.009 (S_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: 36 Temperature: 1.200000 Total energy: -176.778776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.778776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.895092 (E_RNA) where: Base-Base interactions energy: -109.589 where: short stacking energy: -45.610 Base-Backbone interact. energy: -0.761 local terms energy: -66.545209 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.116 (S_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: 36 Temperature: 1.250000 Total energy: -162.372529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.372529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.122849 (E_RNA) where: Base-Base interactions energy: -88.879 where: short stacking energy: -47.995 Base-Backbone interact. energy: -0.080 local terms energy: -74.163864 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.750 (S_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: 36 Temperature: 1.300000 Total energy: -155.890842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.890842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.890842 (E_RNA) where: Base-Base interactions energy: -94.624 where: short stacking energy: -54.595 Base-Backbone interact. energy: -0.007 local terms energy: -61.259608 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: 0.244 tors. eta vs tors. theta energy: -8.547 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: 36 Temperature: 1.350000 Total energy: -151.202284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.202284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.403955 (E_RNA) where: Base-Base interactions energy: -80.284 where: short stacking energy: -36.290 Base-Backbone interact. energy: -0.192 local terms energy: -70.928213 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -304.443528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.443528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.443528 (E_RNA) where: Base-Base interactions energy: -207.962 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.692 local terms energy: -95.789750 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -23.909 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: 37 Temperature: 0.950000 Total energy: -288.705164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.705164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.705164 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -73.758 Base-Backbone interact. energy: -0.231 local terms energy: -97.199726 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -19.215 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: 37 Temperature: 1.000000 Total energy: -283.040045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.040045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.054056 (E_RNA) where: Base-Base interactions energy: -192.262 where: short stacking energy: -57.991 Base-Backbone interact. energy: -0.399 local terms energy: -90.392933 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -266.482609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.482609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.508486 (E_RNA) where: Base-Base interactions energy: -179.281 where: short stacking energy: -59.050 Base-Backbone interact. energy: -0.164 local terms energy: -87.063833 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. 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: -218.866529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.866529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.600907 (E_RNA) where: Base-Base interactions energy: -129.941 where: short stacking energy: -61.854 Base-Backbone interact. energy: -1.826 local terms energy: -87.833754 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -192.376680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.376680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.391977 (E_RNA) where: Base-Base interactions energy: -108.888 where: short stacking energy: -59.389 Base-Backbone interact. energy: -0.134 local terms energy: -83.370087 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -171.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.904511 (E_RNA) where: Base-Base interactions energy: -94.599 where: short stacking energy: -53.060 Base-Backbone interact. energy: -0.640 local terms energy: -76.664648 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -16.284 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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -170.320494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.320494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.344858 (E_RNA) where: Base-Base interactions energy: -90.116 where: short stacking energy: -55.410 Base-Backbone interact. energy: -0.867 local terms energy: -79.361020 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -154.175565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.175565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.219212 (E_RNA) where: Base-Base interactions energy: -81.923 where: short stacking energy: -40.497 Base-Backbone interact. energy: -0.392 local terms energy: -71.904246 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: -137.892683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.892683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.966020 (E_RNA) where: Base-Base interactions energy: -77.387 where: short stacking energy: -25.307 Base-Backbone interact. energy: -0.659 local terms energy: -59.919875 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -294.354066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.354066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.354066 (E_RNA) where: Base-Base interactions energy: -195.983 where: short stacking energy: -69.414 Base-Backbone interact. energy: -1.126 local terms energy: -97.244815 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -15.633 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: 38 Temperature: 0.950000 Total energy: -294.051196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.051196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.068226 (E_RNA) where: Base-Base interactions energy: -200.497 where: short stacking energy: -83.760 Base-Backbone interact. energy: -0.301 local terms energy: -93.270345 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -288.879849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.879849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.879849 (E_RNA) where: Base-Base interactions energy: -195.455 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.287 local terms energy: -93.138349 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -17.375 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: 38 Temperature: 1.050000 Total energy: -285.958516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.958516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.958516 (E_RNA) where: Base-Base interactions energy: -192.524 where: short stacking energy: -63.658 Base-Backbone interact. energy: -1.264 local terms energy: -92.171079 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -208.534755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.534755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.596093 (E_RNA) where: Base-Base interactions energy: -122.923 where: short stacking energy: -84.395 Base-Backbone interact. energy: -0.241 local terms energy: -85.432248 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -1.881 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.061 (S_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: 38 Temperature: 1.150000 Total energy: -220.359100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.359100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.374791 (E_RNA) where: Base-Base interactions energy: -132.364 where: short stacking energy: -66.138 Base-Backbone interact. energy: -1.276 local terms energy: -87.735149 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 1.016 (S_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: 38 Temperature: 1.200000 Total energy: -186.858305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.858305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.408146 (E_RNA) where: Base-Base interactions energy: -103.691 where: short stacking energy: -64.488 Base-Backbone interact. energy: -0.210 local terms energy: -83.507179 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -163.047444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.047444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.160325 (E_RNA) where: Base-Base interactions energy: -85.628 where: short stacking energy: -42.139 Base-Backbone interact. energy: -0.664 local terms energy: -76.867903 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -165.118206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.118206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.128774 (E_RNA) where: Base-Base interactions energy: -92.046 where: short stacking energy: -39.344 Base-Backbone interact. energy: -0.440 local terms energy: -72.642467 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.011 (S_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: 38 Temperature: 1.350000 Total energy: -142.785088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.785088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.185007 (E_RNA) where: Base-Base interactions energy: -70.438 where: short stacking energy: -44.508 Base-Backbone interact. energy: -0.228 local terms energy: -72.518562 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -307.165121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.165121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.165455 (E_RNA) where: Base-Base interactions energy: -210.723 where: short stacking energy: -76.173 Base-Backbone interact. energy: -1.113 local terms energy: -95.329029 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -15.670 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -293.595508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.595508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.602194 (E_RNA) where: Base-Base interactions energy: -195.024 where: short stacking energy: -73.134 Base-Backbone interact. energy: -0.486 local terms energy: -98.092580 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.007 (S_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: 39 Temperature: 1.000000 Total energy: -288.607112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.607112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.728018 (E_RNA) where: Base-Base interactions energy: -195.227 where: short stacking energy: -89.082 Base-Backbone interact. energy: -0.276 local terms energy: -93.225282 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -302.075617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.075617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.208383 (E_RNA) where: Base-Base interactions energy: -198.615 where: short stacking energy: -82.376 Base-Backbone interact. energy: -1.509 local terms energy: -102.084418 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -250.774852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.774852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.830723 (E_RNA) where: Base-Base interactions energy: -155.492 where: short stacking energy: -58.610 Base-Backbone interact. energy: 0.516 local terms energy: -95.854814 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -178.630043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.630043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.630043 (E_RNA) where: Base-Base interactions energy: -110.501 where: short stacking energy: -51.068 Base-Backbone interact. energy: -0.152 local terms energy: -67.976910 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -8.636 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -180.788651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.788651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.897434 (E_RNA) where: Base-Base interactions energy: -95.969 where: short stacking energy: -54.694 Base-Backbone interact. energy: -0.557 local terms energy: -84.371230 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -176.798365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.798365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.896538 (E_RNA) where: Base-Base interactions energy: -104.993 where: short stacking energy: -50.027 Base-Backbone interact. energy: -0.364 local terms energy: -71.539444 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -160.837508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.837508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.874140 (E_RNA) where: Base-Base interactions energy: -80.521 where: short stacking energy: -45.382 Base-Backbone interact. energy: -0.514 local terms energy: -79.838883 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.037 (S_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: 39 Temperature: 1.350000 Total energy: -158.111590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.111590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.315396 (E_RNA) where: Base-Base interactions energy: -82.086 where: short stacking energy: -48.271 Base-Backbone interact. energy: 0.044 local terms energy: -76.273369 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -299.177656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.177656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.236212 (E_RNA) where: Base-Base interactions energy: -210.783 where: short stacking energy: -74.531 Base-Backbone interact. energy: -0.807 local terms energy: -87.646729 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -281.314259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.314259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.526628 (E_RNA) where: Base-Base interactions energy: -186.533 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.334 local terms energy: -94.659081 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -283.883416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.883416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.883416 (E_RNA) where: Base-Base interactions energy: -195.037 where: short stacking energy: -70.556 Base-Backbone interact. energy: -0.503 local terms energy: -88.342986 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -19.402 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: 40 Temperature: 1.050000 Total energy: -281.490175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.490175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.499418 (E_RNA) where: Base-Base interactions energy: -187.842 where: short stacking energy: -78.170 Base-Backbone interact. energy: -0.460 local terms energy: -93.197717 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -255.440704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.440704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.465746 (E_RNA) where: Base-Base interactions energy: -160.792 where: short stacking energy: -75.277 Base-Backbone interact. energy: -0.637 local terms energy: -94.037224 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.025 (S_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: 40 Temperature: 1.150000 Total energy: -186.708347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.708347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.811846 (E_RNA) where: Base-Base interactions energy: -104.777 where: short stacking energy: -56.400 Base-Backbone interact. energy: -0.016 local terms energy: -82.018961 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 0.103 (S_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: 40 Temperature: 1.200000 Total energy: -179.764956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.764956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.800676 (E_RNA) where: Base-Base interactions energy: -116.612 where: short stacking energy: -63.379 Base-Backbone interact. energy: -0.328 local terms energy: -62.860801 where: bonds (distance) C4'-P energy: -8.928 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -150.774274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.774274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.825044 (E_RNA) where: Base-Base interactions energy: -75.907 where: short stacking energy: -36.838 Base-Backbone interact. energy: -0.220 local terms energy: -74.698038 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -152.063241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.063241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.067561 (E_RNA) where: Base-Base interactions energy: -83.599 where: short stacking energy: -36.924 Base-Backbone interact. energy: -0.138 local terms energy: -68.330598 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -148.601051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.601051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.790202 (E_RNA) where: Base-Base interactions energy: -81.355 where: short stacking energy: -44.387 Base-Backbone interact. energy: -0.175 local terms energy: -67.260196 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -295.098295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.098295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.134757 (E_RNA) where: Base-Base interactions energy: -207.790 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.371 local terms energy: -86.973980 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -294.000632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.000632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.089992 (E_RNA) where: Base-Base interactions energy: -202.086 where: short stacking energy: -76.421 Base-Backbone interact. energy: -0.229 local terms energy: -91.775377 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -291.299636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.299636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.348787 (E_RNA) where: Base-Base interactions energy: -195.177 where: short stacking energy: -83.020 Base-Backbone interact. energy: -0.326 local terms energy: -95.846623 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -249.061517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.061517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.297898 (E_RNA) where: Base-Base interactions energy: -157.490 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.299 local terms energy: -91.508648 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.236 (S_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: 41 Temperature: 1.100000 Total energy: -287.306019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.306019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.427712 (E_RNA) where: Base-Base interactions energy: -190.950 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.883 local terms energy: -95.594661 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -177.075215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.075215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.153679 (E_RNA) where: Base-Base interactions energy: -101.230 where: short stacking energy: -51.975 Base-Backbone interact. energy: -0.121 local terms energy: -75.802289 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.078 (S_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: 41 Temperature: 1.200000 Total energy: -187.643982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.643982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.663313 (E_RNA) where: Base-Base interactions energy: -111.877 where: short stacking energy: -39.440 Base-Backbone interact. energy: -0.048 local terms energy: -75.738371 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.019 (S_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: 41 Temperature: 1.250000 Total energy: -166.641461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.641461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.680543 (E_RNA) where: Base-Base interactions energy: -97.768 where: short stacking energy: -55.013 Base-Backbone interact. energy: -0.136 local terms energy: -68.776277 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -158.306796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.306796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.774051 (E_RNA) where: Base-Base interactions energy: -86.346 where: short stacking energy: -51.729 Base-Backbone interact. energy: -0.372 local terms energy: -72.056304 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -157.224668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.224668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.253254 (E_RNA) where: Base-Base interactions energy: -86.156 where: short stacking energy: -44.091 Base-Backbone interact. energy: -0.221 local terms energy: -70.876994 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -310.181883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.181883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.250531 (E_RNA) where: Base-Base interactions energy: -210.897 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.443 local terms energy: -98.910864 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -307.798134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.798134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.910807 (E_RNA) where: Base-Base interactions energy: -205.049 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.512 local terms energy: -102.349917 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -255.731828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.731828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.797657 (E_RNA) where: Base-Base interactions energy: -167.781 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.336 local terms energy: -87.680616 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -283.728998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.728998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.728998 (E_RNA) where: Base-Base interactions energy: -184.109 where: short stacking energy: -79.949 Base-Backbone interact. energy: -1.367 local terms energy: -98.253514 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -23.024 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -272.266909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.266909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.386914 (E_RNA) where: Base-Base interactions energy: -184.302 where: short stacking energy: -86.114 Base-Backbone interact. energy: 0.064 local terms energy: -88.148252 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -179.827457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.827457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.827457 (E_RNA) where: Base-Base interactions energy: -99.504 where: short stacking energy: -59.802 Base-Backbone interact. energy: -0.194 local terms energy: -80.129569 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -13.925 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: 42 Temperature: 1.200000 Total energy: -187.911966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.911966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.016489 (E_RNA) where: Base-Base interactions energy: -113.701 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.136 local terms energy: -74.180064 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.105 (S_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: 42 Temperature: 1.250000 Total energy: -170.780074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.780074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.075706 (E_RNA) where: Base-Base interactions energy: -103.188 where: short stacking energy: -42.570 Base-Backbone interact. energy: 0.528 local terms energy: -68.415681 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -160.726579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.726579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.821076 (E_RNA) where: Base-Base interactions energy: -90.537 where: short stacking energy: -48.384 Base-Backbone interact. energy: 0.332 local terms energy: -70.615889 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -148.878789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.878789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.894866 (E_RNA) where: Base-Base interactions energy: -84.331 where: short stacking energy: -49.256 Base-Backbone interact. energy: -0.314 local terms energy: -64.250007 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -304.987310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.987310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.987310 (E_RNA) where: Base-Base interactions energy: -206.473 where: short stacking energy: -78.120 Base-Backbone interact. energy: -0.137 local terms energy: -98.377779 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -22.692 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -291.975506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.975506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.975506 (E_RNA) where: Base-Base interactions energy: -195.844 where: short stacking energy: -66.001 Base-Backbone interact. energy: -0.726 local terms energy: -95.404733 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -17.376 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: 43 Temperature: 1.000000 Total energy: -271.491717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.491717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.517525 (E_RNA) where: Base-Base interactions energy: -185.568 where: short stacking energy: -73.457 Base-Backbone interact. energy: -0.872 local terms energy: -85.077704 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -275.478165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.478165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.490516 (E_RNA) where: Base-Base interactions energy: -182.891 where: short stacking energy: -73.514 Base-Backbone interact. energy: -0.108 local terms energy: -92.491575 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.012 (S_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: 43 Temperature: 1.100000 Total energy: -283.904384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.904384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.944213 (E_RNA) where: Base-Base interactions energy: -197.139 where: short stacking energy: -73.976 Base-Backbone interact. energy: -0.643 local terms energy: -86.162297 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. 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: -192.603083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.603083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.764527 (E_RNA) where: Base-Base interactions energy: -96.911 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.156 local terms energy: -95.697886 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.161 (S_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: 43 Temperature: 1.200000 Total energy: -190.794017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.794017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.838311 (E_RNA) where: Base-Base interactions energy: -110.562 where: short stacking energy: -59.711 Base-Backbone interact. energy: 0.329 local terms energy: -80.605063 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.044 (S_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: 43 Temperature: 1.250000 Total energy: -161.524581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.524581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.560885 (E_RNA) where: Base-Base interactions energy: -75.812 where: short stacking energy: -45.102 Base-Backbone interact. energy: -0.302 local terms energy: -85.447054 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.036 (S_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: 43 Temperature: 1.300000 Total energy: -157.261205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.261205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.266191 (E_RNA) where: Base-Base interactions energy: -83.306 where: short stacking energy: -45.585 Base-Backbone interact. energy: -0.895 local terms energy: -73.065180 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -162.891420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.891420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.000643 (E_RNA) where: Base-Base interactions energy: -89.496 where: short stacking energy: -48.917 Base-Backbone interact. energy: 0.744 local terms energy: -74.248631 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -305.598712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.598712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.685153 (E_RNA) where: Base-Base interactions energy: -204.302 where: short stacking energy: -73.696 Base-Backbone interact. energy: -0.861 local terms energy: -100.521624 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -297.313408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.313408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.331984 (E_RNA) where: Base-Base interactions energy: -198.495 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.606 local terms energy: -98.231629 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. 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: -288.993448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.993448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.993448 (E_RNA) where: Base-Base interactions energy: -198.081 where: short stacking energy: -84.799 Base-Backbone interact. energy: -0.042 local terms energy: -90.870531 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -22.935 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -250.891662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.891662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.891662 (E_RNA) where: Base-Base interactions energy: -170.051 where: short stacking energy: -62.580 Base-Backbone interact. energy: -0.403 local terms energy: -80.437489 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -12.923 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -280.637060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.637060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.637060 (E_RNA) where: Base-Base interactions energy: -182.332 where: short stacking energy: -78.016 Base-Backbone interact. energy: -0.136 local terms energy: -98.168132 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -23.188 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: 44 Temperature: 1.150000 Total energy: -218.097237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.097237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.238430 (E_RNA) where: Base-Base interactions energy: -142.406 where: short stacking energy: -66.063 Base-Backbone interact. energy: 3.281 local terms energy: -79.114188 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -9.461 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.141 (S_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: 44 Temperature: 1.200000 Total energy: -206.334248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.334248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.363703 (E_RNA) where: Base-Base interactions energy: -121.670 where: short stacking energy: -58.376 Base-Backbone interact. energy: -0.008 local terms energy: -84.685376 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.029 (S_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: 44 Temperature: 1.250000 Total energy: -162.003268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.003268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.003268 (E_RNA) where: Base-Base interactions energy: -87.731 where: short stacking energy: -51.788 Base-Backbone interact. energy: -1.123 local terms energy: -73.149112 where: bonds (distance) C4'-P energy: -6.506 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -12.147 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: 44 Temperature: 1.300000 Total energy: -153.358540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.358540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.434692 (E_RNA) where: Base-Base interactions energy: -91.955 where: short stacking energy: -50.069 Base-Backbone interact. energy: 0.227 local terms energy: -61.706948 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -150.077561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.077561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.086104 (E_RNA) where: Base-Base interactions energy: -79.898 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.089 local terms energy: -70.099054 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -305.326003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.326003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.400982 (E_RNA) where: Base-Base interactions energy: -210.978 where: short stacking energy: -83.388 Base-Backbone interact. energy: -0.691 local terms energy: -93.731808 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -306.850826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.850826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.480615 (E_RNA) where: Base-Base interactions energy: -200.763 where: short stacking energy: -94.882 Base-Backbone interact. energy: 0.741 local terms energy: -107.458631 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -291.950123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.950123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.950123 (E_RNA) where: Base-Base interactions energy: -194.385 where: short stacking energy: -75.844 Base-Backbone interact. energy: -1.019 local terms energy: -96.546668 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -20.794 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: 45 Temperature: 1.050000 Total energy: -274.820735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.820735 (E_RNA) where: Base-Base interactions energy: -187.001 where: short stacking energy: -83.334 Base-Backbone interact. energy: -0.846 local terms energy: -86.974219 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -228.507447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.507447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.507447 (E_RNA) where: Base-Base interactions energy: -156.055 where: short stacking energy: -61.246 Base-Backbone interact. energy: -1.173 local terms energy: -71.279397 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -15.375 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: 45 Temperature: 1.150000 Total energy: -228.444157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.444157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.529609 (E_RNA) where: Base-Base interactions energy: -137.778 where: short stacking energy: -59.447 Base-Backbone interact. energy: -0.269 local terms energy: -90.482094 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. 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: -212.409066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.409066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.434315 (E_RNA) where: Base-Base interactions energy: -136.005 where: short stacking energy: -64.282 Base-Backbone interact. energy: -0.257 local terms energy: -76.172966 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -167.762067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.762067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.864554 (E_RNA) where: Base-Base interactions energy: -92.016 where: short stacking energy: -47.051 Base-Backbone interact. energy: -0.196 local terms energy: -75.653144 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -151.080314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.080314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.158404 (E_RNA) where: Base-Base interactions energy: -85.247 where: short stacking energy: -38.796 Base-Backbone interact. energy: -0.837 local terms energy: -65.074538 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -154.625858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.625858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.961099 (E_RNA) where: Base-Base interactions energy: -86.679 where: short stacking energy: -49.321 Base-Backbone interact. energy: -0.100 local terms energy: -68.181653 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -310.879021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.879021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.879021 (E_RNA) where: Base-Base interactions energy: -213.263 where: short stacking energy: -81.787 Base-Backbone interact. energy: -0.455 local terms energy: -97.160655 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -302.654824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.654824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.654824 (E_RNA) where: Base-Base interactions energy: -205.483 where: short stacking energy: -90.772 Base-Backbone interact. energy: -0.460 local terms energy: -96.712476 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -28.036 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -298.791294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.791294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.791294 (E_RNA) where: Base-Base interactions energy: -204.018 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.574 local terms energy: -94.198490 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -19.130 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: 46 Temperature: 1.050000 Total energy: -274.082401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.082401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.259648 (E_RNA) where: Base-Base interactions energy: -183.311 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.369 local terms energy: -90.579327 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -236.206309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.206309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.385127 (E_RNA) where: Base-Base interactions energy: -148.204 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.272 local terms energy: -87.909242 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -182.133218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.133218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.133218 (E_RNA) where: Base-Base interactions energy: -112.685 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.082 local terms energy: -69.367106 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -7.324 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: -192.785242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.785242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.794468 (E_RNA) where: Base-Base interactions energy: -105.440 where: short stacking energy: -62.678 Base-Backbone interact. energy: -0.102 local terms energy: -87.252241 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -167.046024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.046024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.233040 (E_RNA) where: Base-Base interactions energy: -94.108 where: short stacking energy: -37.283 Base-Backbone interact. energy: -0.923 local terms energy: -72.202566 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -153.359754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.359754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.991113 (E_RNA) where: Base-Base interactions energy: -75.343 where: short stacking energy: -47.755 Base-Backbone interact. energy: 0.044 local terms energy: -78.691558 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -142.577422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.577422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.244281 (E_RNA) where: Base-Base interactions energy: -77.607 where: short stacking energy: -40.596 Base-Backbone interact. energy: -0.162 local terms energy: -65.475349 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -307.104828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.104828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.213586 (E_RNA) where: Base-Base interactions energy: -214.766 where: short stacking energy: -84.379 Base-Backbone interact. energy: -0.951 local terms energy: -91.496992 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -301.598888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.598888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.669543 (E_RNA) where: Base-Base interactions energy: -203.831 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.293 local terms energy: -97.545677 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. 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: -293.044947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.044947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.044947 (E_RNA) where: Base-Base interactions energy: -199.014 where: short stacking energy: -80.719 Base-Backbone interact. energy: -0.766 local terms energy: -93.264959 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -23.606 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: 47 Temperature: 1.050000 Total energy: -283.779931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.779931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.779931 (E_RNA) where: Base-Base interactions energy: -189.572 where: short stacking energy: -76.951 Base-Backbone interact. energy: -0.323 local terms energy: -93.884383 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -19.030 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: 47 Temperature: 1.100000 Total energy: -233.745130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.745130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.842951 (E_RNA) where: Base-Base interactions energy: -154.355 where: short stacking energy: -59.600 Base-Backbone interact. energy: -0.836 local terms energy: -78.652064 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. 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: -215.947939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.947939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.958781 (E_RNA) where: Base-Base interactions energy: -137.736 where: short stacking energy: -61.511 Base-Backbone interact. energy: -0.071 local terms energy: -78.152758 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.011 (S_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: 47 Temperature: 1.200000 Total energy: -170.305715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.305715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.319153 (E_RNA) where: Base-Base interactions energy: -89.906 where: short stacking energy: -43.021 Base-Backbone interact. energy: -0.287 local terms energy: -80.125891 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -149.222261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.222261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.222311 (E_RNA) where: Base-Base interactions energy: -82.680 where: short stacking energy: -46.953 Base-Backbone interact. energy: -0.061 local terms energy: -66.481239 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -7.565 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: 47 Temperature: 1.300000 Total energy: -141.065387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.065387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.133873 (E_RNA) where: Base-Base interactions energy: -76.325 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.225 local terms energy: -64.583448 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -150.917650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.917650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.917650 (E_RNA) where: Base-Base interactions energy: -91.729 where: short stacking energy: -40.398 Base-Backbone interact. energy: -0.290 local terms energy: -58.899518 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: 0.385 tors. eta vs tors. theta energy: -8.443 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: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -306.365428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.365428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.365428 (E_RNA) where: Base-Base interactions energy: -204.714 where: short stacking energy: -81.845 Base-Backbone interact. energy: -0.416 local terms energy: -101.235275 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -25.684 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -305.374680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.374680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.376608 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -77.415 Base-Backbone interact. energy: -1.203 local terms energy: -102.160736 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. 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: -292.202885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.202885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.207828 (E_RNA) where: Base-Base interactions energy: -198.328 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.267 local terms energy: -93.612585 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.005 (S_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: 48 Temperature: 1.050000 Total energy: -283.795278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.795278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.795278 (E_RNA) where: Base-Base interactions energy: -190.130 where: short stacking energy: -91.580 Base-Backbone interact. energy: -0.110 local terms energy: -93.554547 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -27.223 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: 48 Temperature: 1.100000 Total energy: -216.314345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.314345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.314345 (E_RNA) where: Base-Base interactions energy: -140.443 where: short stacking energy: -61.920 Base-Backbone interact. energy: -0.160 local terms energy: -75.711094 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -197.842822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.842822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.860228 (E_RNA) where: Base-Base interactions energy: -98.916 where: short stacking energy: -55.482 Base-Backbone interact. energy: -0.027 local terms energy: -98.918052 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.017 (S_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: 48 Temperature: 1.200000 Total energy: -173.100144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.100144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.100144 (E_RNA) where: Base-Base interactions energy: -100.704 where: short stacking energy: -59.524 Base-Backbone interact. energy: -1.195 local terms energy: -71.200982 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -8.804 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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -160.855741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.855741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.855741 (E_RNA) where: Base-Base interactions energy: -88.547 where: short stacking energy: -50.691 Base-Backbone interact. energy: -0.236 local terms energy: -72.073075 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -6.854 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: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -173.422031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.422031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.456160 (E_RNA) where: Base-Base interactions energy: -97.464 where: short stacking energy: -56.270 Base-Backbone interact. energy: -0.215 local terms energy: -75.777415 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.034 (S_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: 48 Temperature: 1.350000 Total energy: -150.322297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.322297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.337581 (E_RNA) where: Base-Base interactions energy: -86.080 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.629 local terms energy: -63.628155 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -2.247 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -308.581560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.581560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.581560 (E_RNA) where: Base-Base interactions energy: -212.597 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.343 local terms energy: -95.642181 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -292.601257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.601257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.624212 (E_RNA) where: Base-Base interactions energy: -196.109 where: short stacking energy: -88.766 Base-Backbone interact. energy: 0.264 local terms energy: -96.779510 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -297.874959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.874959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.874959 (E_RNA) where: Base-Base interactions energy: -210.307 where: short stacking energy: -83.246 Base-Backbone interact. energy: -0.942 local terms energy: -86.625298 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -19.737 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: 49 Temperature: 1.050000 Total energy: -286.523606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.523606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.662903 (E_RNA) where: Base-Base interactions energy: -185.446 where: short stacking energy: -77.146 Base-Backbone interact. energy: 0.017 local terms energy: -101.233713 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -201.200191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.200191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.404764 (E_RNA) where: Base-Base interactions energy: -112.472 where: short stacking energy: -65.698 Base-Backbone interact. energy: -0.076 local terms energy: -88.856947 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -180.766046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.766046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.866397 (E_RNA) where: Base-Base interactions energy: -104.950 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.102 local terms energy: -75.814476 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -175.716971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.716971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.716971 (E_RNA) where: Base-Base interactions energy: -108.294 where: short stacking energy: -48.257 Base-Backbone interact. energy: -0.814 local terms energy: -66.608893 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -7.474 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -184.554915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.554915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.554915 (E_RNA) where: Base-Base interactions energy: -103.671 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.105 local terms energy: -80.779439 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -16.994 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -147.254361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.254361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.597528 (E_RNA) where: Base-Base interactions energy: -74.521 where: short stacking energy: -43.642 Base-Backbone interact. energy: -0.027 local terms energy: -73.050287 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 0.343 (S_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: 49 Temperature: 1.350000 Total energy: -147.963426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.963426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.009481 (E_RNA) where: Base-Base interactions energy: -82.987 where: short stacking energy: -41.472 Base-Backbone interact. energy: -0.330 local terms energy: -64.692231 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -295.974608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.974608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.017373 (E_RNA) where: Base-Base interactions energy: -198.075 where: short stacking energy: -81.701 Base-Backbone interact. energy: -0.518 local terms energy: -97.424076 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -303.972834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.972834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.972834 (E_RNA) where: Base-Base interactions energy: -209.562 where: short stacking energy: -88.189 Base-Backbone interact. energy: -0.320 local terms energy: -94.091405 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -23.509 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: 50 Temperature: 1.000000 Total energy: -289.989124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.989124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.001920 (E_RNA) where: Base-Base interactions energy: -190.857 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.623 local terms energy: -98.522187 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -287.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.448603 (E_RNA) where: Base-Base interactions energy: -187.096 where: short stacking energy: -79.250 Base-Backbone interact. energy: -0.175 local terms energy: -100.177653 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -197.212127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.212127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.358656 (E_RNA) where: Base-Base interactions energy: -109.269 where: short stacking energy: -64.277 Base-Backbone interact. energy: -0.608 local terms energy: -87.482424 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -174.793862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.793862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.811671 (E_RNA) where: Base-Base interactions energy: -92.928 where: short stacking energy: -48.314 Base-Backbone interact. energy: -0.089 local terms energy: -81.794616 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.018 (S_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: 50 Temperature: 1.200000 Total energy: -192.749182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.749182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.857860 (E_RNA) where: Base-Base interactions energy: -109.472 where: short stacking energy: -64.166 Base-Backbone interact. energy: -0.035 local terms energy: -83.350281 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.109 (S_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: 50 Temperature: 1.250000 Total energy: -169.844324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.844324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.850178 (E_RNA) where: Base-Base interactions energy: -91.003 where: short stacking energy: -51.549 Base-Backbone interact. energy: 4.422 local terms energy: -83.269105 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.006 (S_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: 50 Temperature: 1.300000 Total energy: -154.507992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.507992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.537713 (E_RNA) where: Base-Base interactions energy: -82.026 where: short stacking energy: -46.837 Base-Backbone interact. energy: 1.496 local terms energy: -74.008028 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -147.560294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.560294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.987143 (E_RNA) where: Base-Base interactions energy: -82.801 where: short stacking energy: -41.576 Base-Backbone interact. energy: 6.794 local terms energy: -71.980442 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -306.319833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.319833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.319833 (E_RNA) where: Base-Base interactions energy: -213.681 where: short stacking energy: -94.315 Base-Backbone interact. energy: -0.903 local terms energy: -91.736587 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -27.022 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: 51 Temperature: 0.950000 Total energy: -290.786979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.786979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.896966 (E_RNA) where: Base-Base interactions energy: -193.972 where: short stacking energy: -86.755 Base-Backbone interact. energy: -1.414 local terms energy: -95.510793 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.110 (S_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: 51 Temperature: 1.000000 Total energy: -296.417389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.417389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.462202 (E_RNA) where: Base-Base interactions energy: -201.366 where: short stacking energy: -82.608 Base-Backbone interact. energy: 1.748 local terms energy: -96.844516 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -287.076795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.076795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.271947 (E_RNA) where: Base-Base interactions energy: -185.398 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.129 local terms energy: -101.745516 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -200.895688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.895688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.895688 (E_RNA) where: Base-Base interactions energy: -118.342 where: short stacking energy: -63.177 Base-Backbone interact. energy: -0.238 local terms energy: -82.315969 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -18.104 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: 51 Temperature: 1.150000 Total energy: -188.798395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.798395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.847246 (E_RNA) where: Base-Base interactions energy: -105.791 where: short stacking energy: -43.844 Base-Backbone interact. energy: 0.129 local terms energy: -83.184496 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.049 (S_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: -167.323344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.323344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.355061 (E_RNA) where: Base-Base interactions energy: -89.044 where: short stacking energy: -44.117 Base-Backbone interact. energy: -0.194 local terms energy: -78.116338 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 0.032 (S_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: 51 Temperature: 1.250000 Total energy: -151.796398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.796398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.012989 (E_RNA) where: Base-Base interactions energy: -80.977 where: short stacking energy: -44.687 Base-Backbone interact. energy: 0.136 local terms energy: -71.172376 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -160.688051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.688051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.717758 (E_RNA) where: Base-Base interactions energy: -89.807 where: short stacking energy: -44.939 Base-Backbone interact. energy: -1.112 local terms energy: -69.798726 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -149.760129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.760129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.804750 (E_RNA) where: Base-Base interactions energy: -91.394 where: short stacking energy: -47.539 Base-Backbone interact. energy: -0.303 local terms energy: -58.107686 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -1.710 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -297.041068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.041068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.159847 (E_RNA) where: Base-Base interactions energy: -193.145 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.100 local terms energy: -103.915184 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.119 (S_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: 52 Temperature: 0.950000 Total energy: -297.926564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.926564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.948665 (E_RNA) where: Base-Base interactions energy: -191.306 where: short stacking energy: -83.983 Base-Backbone interact. energy: -2.399 local terms energy: -104.243451 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.022 (S_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: 52 Temperature: 1.000000 Total energy: -293.330599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.330599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.335042 (E_RNA) where: Base-Base interactions energy: -193.999 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.391 local terms energy: -98.944852 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -295.384070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.384070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.405834 (E_RNA) where: Base-Base interactions energy: -194.663 where: short stacking energy: -84.903 Base-Backbone interact. energy: 0.064 local terms energy: -100.806576 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -185.295708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.295708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.315219 (E_RNA) where: Base-Base interactions energy: -115.547 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.290 local terms energy: -69.478909 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -11.414 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.020 (S_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: 52 Temperature: 1.150000 Total energy: -213.687468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.687468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.715891 (E_RNA) where: Base-Base interactions energy: -139.919 where: short stacking energy: -54.270 Base-Backbone interact. energy: 0.053 local terms energy: -73.849180 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -189.083667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.083667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.152804 (E_RNA) where: Base-Base interactions energy: -116.554 where: short stacking energy: -59.932 Base-Backbone interact. energy: 2.154 local terms energy: -74.753066 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -170.265395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.265395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.265395 (E_RNA) where: Base-Base interactions energy: -100.837 where: short stacking energy: -53.461 Base-Backbone interact. energy: -0.131 local terms energy: -69.296688 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -6.380 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: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -164.085253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.085253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.085253 (E_RNA) where: Base-Base interactions energy: -89.529 where: short stacking energy: -47.058 Base-Backbone interact. energy: -0.067 local terms energy: -74.489530 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -162.107105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.107105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.107105 (E_RNA) where: Base-Base interactions energy: -97.360 where: short stacking energy: -33.545 Base-Backbone interact. energy: -0.206 local terms energy: -64.541170 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -1.245 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: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -300.659442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.659442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.710454 (E_RNA) where: Base-Base interactions energy: -205.182 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.452 local terms energy: -95.076475 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -299.468446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.468446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.478843 (E_RNA) where: Base-Base interactions energy: -205.532 where: short stacking energy: -80.237 Base-Backbone interact. energy: -0.615 local terms energy: -93.332041 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.010 (S_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: 53 Temperature: 1.000000 Total energy: -297.559937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.559937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.559937 (E_RNA) where: Base-Base interactions energy: -196.466 where: short stacking energy: -86.974 Base-Backbone interact. energy: -0.506 local terms energy: -100.588529 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -23.355 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: 53 Temperature: 1.050000 Total energy: -281.827943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.827943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.157473 (E_RNA) where: Base-Base interactions energy: -183.783 where: short stacking energy: -77.775 Base-Backbone interact. energy: -0.201 local terms energy: -98.172914 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -189.678542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.678542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.703541 (E_RNA) where: Base-Base interactions energy: -109.970 where: short stacking energy: -55.761 Base-Backbone interact. energy: -0.018 local terms energy: -79.714986 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.025 (S_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: 53 Temperature: 1.150000 Total energy: -225.797759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.797759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.797759 (E_RNA) where: Base-Base interactions energy: -145.812 where: short stacking energy: -64.046 Base-Backbone interact. energy: 1.168 local terms energy: -81.153228 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -13.021 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: 53 Temperature: 1.200000 Total energy: -184.301379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.301379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.436263 (E_RNA) where: Base-Base interactions energy: -98.158 where: short stacking energy: -56.839 Base-Backbone interact. energy: -0.138 local terms energy: -86.139917 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -170.978693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.978693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.042894 (E_RNA) where: Base-Base interactions energy: -91.712 where: short stacking energy: -48.532 Base-Backbone interact. energy: -0.062 local terms energy: -79.268390 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -161.146338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.146338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.150125 (E_RNA) where: Base-Base interactions energy: -87.721 where: short stacking energy: -45.141 Base-Backbone interact. energy: -0.174 local terms energy: -73.254612 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.004 (S_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: 53 Temperature: 1.350000 Total energy: -162.216966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.216966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.216966 (E_RNA) where: Base-Base interactions energy: -95.207 where: short stacking energy: -46.082 Base-Backbone interact. energy: 0.353 local terms energy: -67.363476 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -9.316 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: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -303.593496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.593496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.620096 (E_RNA) where: Base-Base interactions energy: -203.608 where: short stacking energy: -82.702 Base-Backbone interact. energy: 0.603 local terms energy: -100.614705 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -316.637570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.637570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.637570 (E_RNA) where: Base-Base interactions energy: -215.195 where: short stacking energy: -89.055 Base-Backbone interact. energy: 0.772 local terms energy: -102.215051 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -25.544 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: 54 Temperature: 1.000000 Total energy: -285.315333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.315333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.315333 (E_RNA) where: Base-Base interactions energy: -197.983 where: short stacking energy: -77.704 Base-Backbone interact. energy: -0.136 local terms energy: -87.196864 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -18.834 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: 54 Temperature: 1.050000 Total energy: -289.854400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.854400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.168545 (E_RNA) where: Base-Base interactions energy: -190.401 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.780 local terms energy: -98.987683 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -265.467729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.467729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.467729 (E_RNA) where: Base-Base interactions energy: -171.324 where: short stacking energy: -69.634 Base-Backbone interact. energy: 0.109 local terms energy: -94.252189 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -175.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.477503 (E_RNA) where: Base-Base interactions energy: -86.744 where: short stacking energy: -45.617 Base-Backbone interact. energy: -0.259 local terms energy: -88.474797 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.024 (S_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: 54 Temperature: 1.200000 Total energy: -175.323850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.323850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.376899 (E_RNA) where: Base-Base interactions energy: -96.472 where: short stacking energy: -52.001 Base-Backbone interact. energy: 0.171 local terms energy: -79.075618 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -9.510 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -171.374877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.374877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.389397 (E_RNA) where: Base-Base interactions energy: -102.832 where: short stacking energy: -58.900 Base-Backbone interact. energy: 0.607 local terms energy: -69.164637 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -10.478 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.015 (S_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: 54 Temperature: 1.300000 Total energy: -151.682883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.682883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.724518 (E_RNA) where: Base-Base interactions energy: -80.972 where: short stacking energy: -38.526 Base-Backbone interact. energy: 0.882 local terms energy: -71.635032 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -139.343569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.343569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.618055 (E_RNA) where: Base-Base interactions energy: -61.958 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.380 local terms energy: -77.279224 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -298.613231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.613231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.624660 (E_RNA) where: Base-Base interactions energy: -201.470 where: short stacking energy: -72.807 Base-Backbone interact. energy: 0.715 local terms energy: -97.869346 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -301.333867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.333867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.333867 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -81.327 Base-Backbone interact. energy: -0.451 local terms energy: -98.812053 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -289.940884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.940884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.990508 (E_RNA) where: Base-Base interactions energy: -192.537 where: short stacking energy: -79.959 Base-Backbone interact. energy: -0.544 local terms energy: -96.909885 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -274.450439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.450439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.632976 (E_RNA) where: Base-Base interactions energy: -174.630 where: short stacking energy: -71.001 Base-Backbone interact. energy: -0.061 local terms energy: -99.941326 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.183 (S_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: 55 Temperature: 1.100000 Total energy: -281.344490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.344490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.874728 (E_RNA) where: Base-Base interactions energy: -190.605 where: short stacking energy: -83.221 Base-Backbone interact. energy: 0.247 local terms energy: -91.516603 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -186.225497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.225497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.230103 (E_RNA) where: Base-Base interactions energy: -93.778 where: short stacking energy: -52.655 Base-Backbone interact. energy: -0.072 local terms energy: -92.379778 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -170.544831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.544831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.682775 (E_RNA) where: Base-Base interactions energy: -95.841 where: short stacking energy: -55.991 Base-Backbone interact. energy: 2.168 local terms energy: -77.010064 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -162.825697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.825697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.895229 (E_RNA) where: Base-Base interactions energy: -96.795 where: short stacking energy: -59.283 Base-Backbone interact. energy: -0.033 local terms energy: -66.066469 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -163.703799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.703799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.766295 (E_RNA) where: Base-Base interactions energy: -95.656 where: short stacking energy: -53.794 Base-Backbone interact. energy: -0.169 local terms energy: -67.940574 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -152.484952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.484952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.584856 (E_RNA) where: Base-Base interactions energy: -86.503 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.017 local terms energy: -66.065176 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -5.055 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -300.856063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.856063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.856063 (E_RNA) where: Base-Base interactions energy: -210.750 where: short stacking energy: -81.690 Base-Backbone interact. energy: -1.091 local terms energy: -89.014650 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -18.923 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: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -297.703809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.703809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.703809 (E_RNA) where: Base-Base interactions energy: -204.761 where: short stacking energy: -76.580 Base-Backbone interact. energy: 0.183 local terms energy: -93.125735 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -296.954326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.954326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.059702 (E_RNA) where: Base-Base interactions energy: -194.353 where: short stacking energy: -90.167 Base-Backbone interact. energy: -0.990 local terms energy: -101.717102 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -266.134511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.134511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.212731 (E_RNA) where: Base-Base interactions energy: -173.803 where: short stacking energy: -72.573 Base-Backbone interact. energy: 0.090 local terms energy: -92.499085 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.078 (S_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: 56 Temperature: 1.100000 Total energy: -258.972277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.972277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.594687 (E_RNA) where: Base-Base interactions energy: -173.799 where: short stacking energy: -76.514 Base-Backbone interact. energy: 0.441 local terms energy: -86.236663 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -190.827105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.827105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.849689 (E_RNA) where: Base-Base interactions energy: -111.479 where: short stacking energy: -70.653 Base-Backbone interact. energy: -0.466 local terms energy: -78.904068 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -169.047057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.047057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.047057 (E_RNA) where: Base-Base interactions energy: -92.774 where: short stacking energy: -46.975 Base-Backbone interact. energy: -0.387 local terms energy: -75.885499 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -7.595 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: 56 Temperature: 1.250000 Total energy: -170.135506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.135506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.350040 (E_RNA) where: Base-Base interactions energy: -97.323 where: short stacking energy: -50.460 Base-Backbone interact. energy: -0.567 local terms energy: -72.459684 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -163.004180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.004180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.086710 (E_RNA) where: Base-Base interactions energy: -90.795 where: short stacking energy: -51.002 Base-Backbone interact. energy: -0.179 local terms energy: -72.112020 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.083 (S_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: 56 Temperature: 1.350000 Total energy: -148.819172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.819172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.958188 (E_RNA) where: Base-Base interactions energy: -85.097 where: short stacking energy: -45.844 Base-Backbone interact. energy: 0.200 local terms energy: -64.061049 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -2.521 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -308.600878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.600878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.145835 (E_RNA) where: Base-Base interactions energy: -216.347 where: short stacking energy: -91.149 Base-Backbone interact. energy: -0.109 local terms energy: -92.689489 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -303.697074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.697074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.717774 (E_RNA) where: Base-Base interactions energy: -211.683 where: short stacking energy: -78.795 Base-Backbone interact. energy: -0.727 local terms energy: -91.307675 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -302.555611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.555611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.619017 (E_RNA) where: Base-Base interactions energy: -209.234 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.158 local terms energy: -93.226585 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.063 (S_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: 57 Temperature: 1.050000 Total energy: -284.069494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.069494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.081825 (E_RNA) where: Base-Base interactions energy: -191.514 where: short stacking energy: -67.885 Base-Backbone interact. energy: -0.380 local terms energy: -92.187795 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.012 (S_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: -262.970133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.970133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.970133 (E_RNA) where: Base-Base interactions energy: -168.065 where: short stacking energy: -77.738 Base-Backbone interact. energy: -0.162 local terms energy: -94.743510 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -20.629 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -183.614898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.614898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.655277 (E_RNA) where: Base-Base interactions energy: -104.816 where: short stacking energy: -59.280 Base-Backbone interact. energy: -0.949 local terms energy: -77.891067 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -177.155865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.155865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.540587 (E_RNA) where: Base-Base interactions energy: -95.190 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.240 local terms energy: -82.110689 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. 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: -157.956645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.956645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.956645 (E_RNA) where: Base-Base interactions energy: -88.967 where: short stacking energy: -41.255 Base-Backbone interact. energy: -0.432 local terms energy: -68.556923 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -0.654 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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -152.593683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.593683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.672735 (E_RNA) where: Base-Base interactions energy: -82.482 where: short stacking energy: -32.724 Base-Backbone interact. energy: -1.018 local terms energy: -69.172336 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.079 (S_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: 57 Temperature: 1.350000 Total energy: -149.041458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.041458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.066691 (E_RNA) where: Base-Base interactions energy: -83.667 where: short stacking energy: -40.495 Base-Backbone interact. energy: -1.070 local terms energy: -64.330095 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -304.914758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.914758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.054296 (E_RNA) where: Base-Base interactions energy: -203.650 where: short stacking energy: -79.807 Base-Backbone interact. energy: -0.313 local terms energy: -101.090669 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -289.698722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.698722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.041554 (E_RNA) where: Base-Base interactions energy: -184.983 where: short stacking energy: -72.239 Base-Backbone interact. energy: -0.130 local terms energy: -104.928565 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -312.586401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.586401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.586401 (E_RNA) where: Base-Base interactions energy: -211.226 where: short stacking energy: -85.419 Base-Backbone interact. energy: -1.604 local terms energy: -99.756382 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -24.108 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: 58 Temperature: 1.050000 Total energy: -294.161858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.161858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.226533 (E_RNA) where: Base-Base interactions energy: -209.251 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.110 local terms energy: -84.865826 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.065 (S_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: -264.424450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.424450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.493316 (E_RNA) where: Base-Base interactions energy: -173.480 where: short stacking energy: -78.292 Base-Backbone interact. energy: -0.589 local terms energy: -90.423731 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -183.705627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.705627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.705627 (E_RNA) where: Base-Base interactions energy: -103.993 where: short stacking energy: -55.966 Base-Backbone interact. energy: -1.088 local terms energy: -78.624733 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -16.441 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -172.981062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.981062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.351499 (E_RNA) where: Base-Base interactions energy: -92.743 where: short stacking energy: -59.154 Base-Backbone interact. energy: 0.716 local terms energy: -81.324349 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.370 (S_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: 58 Temperature: 1.250000 Total energy: -158.189358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.189358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.235144 (E_RNA) where: Base-Base interactions energy: -86.073 where: short stacking energy: -49.043 Base-Backbone interact. energy: -0.592 local terms energy: -71.570244 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.046 (S_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: 58 Temperature: 1.300000 Total energy: -151.680123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.680123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.737782 (E_RNA) where: Base-Base interactions energy: -91.249 where: short stacking energy: -45.019 Base-Backbone interact. energy: -0.540 local terms energy: -59.948356 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.058 (S_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: 58 Temperature: 1.350000 Total energy: -156.710191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.710191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.045836 (E_RNA) where: Base-Base interactions energy: -71.823 where: short stacking energy: -43.816 Base-Backbone interact. energy: -0.099 local terms energy: -85.124733 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -318.700356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.700356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.740543 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -91.775 Base-Backbone interact. energy: 0.086 local terms energy: -104.346938 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -318.342665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.342665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.522899 (E_RNA) where: Base-Base interactions energy: -215.510 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.239 local terms energy: -102.774691 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.180 (S_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: 59 Temperature: 1.000000 Total energy: -298.456483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.456483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.467731 (E_RNA) where: Base-Base interactions energy: -196.377 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.470 local terms energy: -101.620608 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -294.699422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.699422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.846573 (E_RNA) where: Base-Base interactions energy: -204.082 where: short stacking energy: -77.111 Base-Backbone interact. energy: -0.472 local terms energy: -90.292771 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.147 (S_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: 59 Temperature: 1.100000 Total energy: -253.291781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.291781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.693084 (E_RNA) where: Base-Base interactions energy: -165.792 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.141 local terms energy: -87.760135 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -196.563049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.563049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.595418 (E_RNA) where: Base-Base interactions energy: -103.205 where: short stacking energy: -63.140 Base-Backbone interact. energy: -0.090 local terms energy: -93.300422 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.032 (S_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: 59 Temperature: 1.200000 Total energy: -182.428265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.428265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.470074 (E_RNA) where: Base-Base interactions energy: -107.146 where: short stacking energy: -54.456 Base-Backbone interact. energy: -1.902 local terms energy: -73.422010 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.042 (S_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: 59 Temperature: 1.250000 Total energy: -174.698802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.698802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.698802 (E_RNA) where: Base-Base interactions energy: -91.804 where: short stacking energy: -51.590 Base-Backbone interact. energy: 0.274 local terms energy: -83.168703 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -17.604 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: 59 Temperature: 1.300000 Total energy: -164.229061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.229061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.237214 (E_RNA) where: Base-Base interactions energy: -95.131 where: short stacking energy: -44.772 Base-Backbone interact. energy: -0.280 local terms energy: -68.826370 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.008 (S_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: 59 Temperature: 1.350000 Total energy: -153.198371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.198371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.198371 (E_RNA) where: Base-Base interactions energy: -81.018 where: short stacking energy: -40.082 Base-Backbone interact. energy: -0.134 local terms energy: -72.046996 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -7.417 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: 60 Temperature: 0.900000 Total energy: -329.013440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.013440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.013440 (E_RNA) where: Base-Base interactions energy: -228.169 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.297 local terms energy: -100.547101 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -24.961 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -290.205467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.205467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.525388 (E_RNA) where: Base-Base interactions energy: -196.745 where: short stacking energy: -74.709 Base-Backbone interact. energy: -0.382 local terms energy: -93.399120 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -299.095124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.095124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.144529 (E_RNA) where: Base-Base interactions energy: -202.452 where: short stacking energy: -69.034 Base-Backbone interact. energy: -0.869 local terms energy: -95.823063 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.049 (S_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: 60 Temperature: 1.050000 Total energy: -283.587502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.587502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.662065 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.349 local terms energy: -88.815543 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.075 (S_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: 60 Temperature: 1.100000 Total energy: -248.835294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.835294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.014018 (E_RNA) where: Base-Base interactions energy: -159.260 where: short stacking energy: -77.592 Base-Backbone interact. energy: -0.375 local terms energy: -89.379662 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -189.924281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.924281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.066902 (E_RNA) where: Base-Base interactions energy: -112.619 where: short stacking energy: -60.726 Base-Backbone interact. energy: -0.342 local terms energy: -77.105280 where: bonds (distance) C4'-P energy: -8.408 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -14.705 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -190.718676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.718676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.968536 (E_RNA) where: Base-Base interactions energy: -105.958 where: short stacking energy: -61.458 Base-Backbone interact. energy: -1.893 local terms energy: -83.116842 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -162.807619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.807619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.841047 (E_RNA) where: Base-Base interactions energy: -94.982 where: short stacking energy: -41.736 Base-Backbone interact. energy: -0.304 local terms energy: -67.554560 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -154.555626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.555626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.666104 (E_RNA) where: Base-Base interactions energy: -82.027 where: short stacking energy: -45.406 Base-Backbone interact. energy: -0.113 local terms energy: -72.526103 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -11.291 Dist. restrs. and SS energy: 0.110 (S_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: 60 Temperature: 1.350000 Total energy: -178.068437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.068437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.220316 (E_RNA) where: Base-Base interactions energy: -98.588 where: short stacking energy: -58.724 Base-Backbone interact. energy: -0.441 local terms energy: -79.191713 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -330.305013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.305013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.344477 (E_RNA) where: Base-Base interactions energy: -227.209 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.306 local terms energy: -102.829208 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -301.949413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.949413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.391914 (E_RNA) where: Base-Base interactions energy: -215.371 where: short stacking energy: -74.915 Base-Backbone interact. energy: -0.855 local terms energy: -86.165704 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -280.611217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.611217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.613882 (E_RNA) where: Base-Base interactions energy: -180.862 where: short stacking energy: -79.337 Base-Backbone interact. energy: -0.163 local terms energy: -99.588694 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -266.520745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.520745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.520987 (E_RNA) where: Base-Base interactions energy: -178.397 where: short stacking energy: -71.930 Base-Backbone interact. energy: -0.242 local terms energy: -87.882614 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -268.900477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.900477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.900477 (E_RNA) where: Base-Base interactions energy: -169.202 where: short stacking energy: -73.826 Base-Backbone interact. energy: -0.262 local terms energy: -99.436010 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -19.092 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -175.414392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.414392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.742878 (E_RNA) where: Base-Base interactions energy: -90.973 where: short stacking energy: -51.713 Base-Backbone interact. energy: -0.403 local terms energy: -84.367080 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.328 (S_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: 61 Temperature: 1.200000 Total energy: -198.448002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.448002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.448002 (E_RNA) where: Base-Base interactions energy: -110.004 where: short stacking energy: -57.710 Base-Backbone interact. energy: -0.118 local terms energy: -88.326055 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -17.852 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: 61 Temperature: 1.250000 Total energy: -164.146429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.146429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.240467 (E_RNA) where: Base-Base interactions energy: -95.514 where: short stacking energy: -56.245 Base-Backbone interact. energy: -0.370 local terms energy: -68.356833 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -163.080073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.080073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.274845 (E_RNA) where: Base-Base interactions energy: -90.229 where: short stacking energy: -49.674 Base-Backbone interact. energy: -1.265 local terms energy: -71.780856 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.195 (S_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: 61 Temperature: 1.350000 Total energy: -145.365062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.365062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.586984 (E_RNA) where: Base-Base interactions energy: -79.351 where: short stacking energy: -31.391 Base-Backbone interact. energy: 1.995 local terms energy: -68.231096 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -1.687 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -334.757016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.757016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.770928 (E_RNA) where: Base-Base interactions energy: -222.118 where: short stacking energy: -86.723 Base-Backbone interact. energy: -0.299 local terms energy: -112.354590 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.014 (S_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: 62 Temperature: 0.950000 Total energy: -301.485887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.485887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.495062 (E_RNA) where: Base-Base interactions energy: -202.604 where: short stacking energy: -80.406 Base-Backbone interact. energy: -1.164 local terms energy: -97.726469 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -274.535768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.535768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.540956 (E_RNA) where: Base-Base interactions energy: -186.577 where: short stacking energy: -76.129 Base-Backbone interact. energy: -0.775 local terms energy: -87.188816 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -287.102669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.102669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.113461 (E_RNA) where: Base-Base interactions energy: -196.241 where: short stacking energy: -87.907 Base-Backbone interact. energy: 1.945 local terms energy: -92.817259 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.011 (S_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: 62 Temperature: 1.100000 Total energy: -262.394805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.394805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.464733 (E_RNA) where: Base-Base interactions energy: -173.425 where: short stacking energy: -68.423 Base-Backbone interact. energy: -0.617 local terms energy: -88.422281 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -192.428005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.428005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.802851 (E_RNA) where: Base-Base interactions energy: -113.661 where: short stacking energy: -71.475 Base-Backbone interact. energy: -0.257 local terms energy: -78.885166 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -163.679979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.679979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.917591 (E_RNA) where: Base-Base interactions energy: -96.569 where: short stacking energy: -45.008 Base-Backbone interact. energy: 0.964 local terms energy: -68.313020 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.238 (S_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: 62 Temperature: 1.250000 Total energy: -178.725336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.725336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.725336 (E_RNA) where: Base-Base interactions energy: -98.736 where: short stacking energy: -45.462 Base-Backbone interact. energy: -1.284 local terms energy: -78.704935 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -8.866 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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -165.336886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.336886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.700367 (E_RNA) where: Base-Base interactions energy: -89.470 where: short stacking energy: -42.530 Base-Backbone interact. energy: 0.306 local terms energy: -76.537124 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.363 (S_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: 62 Temperature: 1.350000 Total energy: -145.474473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.474473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.573375 (E_RNA) where: Base-Base interactions energy: -80.906 where: short stacking energy: -38.219 Base-Backbone interact. energy: -0.048 local terms energy: -64.620133 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: 0.132 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -328.039288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.039288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.039288 (E_RNA) where: Base-Base interactions energy: -226.264 where: short stacking energy: -91.650 Base-Backbone interact. energy: 1.170 local terms energy: -102.945047 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -25.141 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -290.689098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.689098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.689098 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -81.983 Base-Backbone interact. energy: 0.397 local terms energy: -94.989774 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -20.962 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: 63 Temperature: 1.000000 Total energy: -293.684700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.684700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.685543 (E_RNA) where: Base-Base interactions energy: -203.324 where: short stacking energy: -83.092 Base-Backbone interact. energy: -0.780 local terms energy: -89.581437 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -278.647098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.647098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.713274 (E_RNA) where: Base-Base interactions energy: -185.566 where: short stacking energy: -76.509 Base-Backbone interact. energy: -0.506 local terms energy: -92.640874 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.066 (S_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: 63 Temperature: 1.100000 Total energy: -292.272741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.272741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.272741 (E_RNA) where: Base-Base interactions energy: -194.575 where: short stacking energy: -71.263 Base-Backbone interact. energy: -1.040 local terms energy: -96.657293 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -19.459 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: 63 Temperature: 1.150000 Total energy: -169.757717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.757717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.779034 (E_RNA) where: Base-Base interactions energy: -91.862 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.275 local terms energy: -77.642092 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -184.808866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.808866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.859508 (E_RNA) where: Base-Base interactions energy: -95.048 where: short stacking energy: -54.913 Base-Backbone interact. energy: -0.351 local terms energy: -89.460003 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.051 (S_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: 63 Temperature: 1.250000 Total energy: -180.005932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.005932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.032336 (E_RNA) where: Base-Base interactions energy: -89.552 where: short stacking energy: -49.789 Base-Backbone interact. energy: -0.021 local terms energy: -90.459881 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -159.732574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.732574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.839251 (E_RNA) where: Base-Base interactions energy: -86.411 where: short stacking energy: -42.814 Base-Backbone interact. energy: -0.112 local terms energy: -73.315907 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.107 (S_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: 63 Temperature: 1.350000 Total energy: -142.978078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.978078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.252139 (E_RNA) where: Base-Base interactions energy: -73.647 where: short stacking energy: -33.748 Base-Backbone interact. energy: -0.163 local terms energy: -69.442215 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -330.661215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.661215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.661215 (E_RNA) where: Base-Base interactions energy: -219.110 where: short stacking energy: -93.840 Base-Backbone interact. energy: -0.380 local terms energy: -111.170957 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -27.663 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -274.684716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.684716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.699611 (E_RNA) where: Base-Base interactions energy: -176.770 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.739 local terms energy: -97.191519 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -296.670194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.670194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.970817 (E_RNA) where: Base-Base interactions energy: -194.247 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.213 local terms energy: -102.511058 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -284.763369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.763369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.856092 (E_RNA) where: Base-Base interactions energy: -194.801 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.533 local terms energy: -89.522328 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.093 (S_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: 64 Temperature: 1.100000 Total energy: -285.668073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.668073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.668073 (E_RNA) where: Base-Base interactions energy: -202.347 where: short stacking energy: -59.341 Base-Backbone interact. energy: -1.010 local terms energy: -82.310645 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -15.004 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: 64 Temperature: 1.150000 Total energy: -182.224683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.224683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.239066 (E_RNA) where: Base-Base interactions energy: -103.075 where: short stacking energy: -59.928 Base-Backbone interact. energy: -0.163 local terms energy: -79.000412 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.014 (S_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: 64 Temperature: 1.200000 Total energy: -162.289576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.289576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.289576 (E_RNA) where: Base-Base interactions energy: -85.791 where: short stacking energy: -40.713 Base-Backbone interact. energy: -0.100 local terms energy: -76.398721 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -9.640 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -204.197387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.197387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.307885 (E_RNA) where: Base-Base interactions energy: -126.153 where: short stacking energy: -51.871 Base-Backbone interact. energy: -0.905 local terms energy: -77.250204 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -167.856561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.856561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.947536 (E_RNA) where: Base-Base interactions energy: -94.058 where: short stacking energy: -48.831 Base-Backbone interact. energy: -0.215 local terms energy: -73.674767 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 0.091 (S_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: 64 Temperature: 1.350000 Total energy: -152.332680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.332680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.506613 (E_RNA) where: Base-Base interactions energy: -84.646 where: short stacking energy: -46.300 Base-Backbone interact. energy: -0.554 local terms energy: -67.306032 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -334.899687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.899687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.899687 (E_RNA) where: Base-Base interactions energy: -225.787 where: short stacking energy: -90.446 Base-Backbone interact. energy: -1.333 local terms energy: -107.778767 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -23.975 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -270.214689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.214689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.214689 (E_RNA) where: Base-Base interactions energy: -182.923 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.486 local terms energy: -86.805945 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -18.781 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: 65 Temperature: 1.000000 Total energy: -283.530966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.530966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.707099 (E_RNA) where: Base-Base interactions energy: -187.325 where: short stacking energy: -87.286 Base-Backbone interact. energy: 0.620 local terms energy: -97.002027 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.176 (S_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: 65 Temperature: 1.050000 Total energy: -303.422689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.422689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.449303 (E_RNA) where: Base-Base interactions energy: -205.518 where: short stacking energy: -68.988 Base-Backbone interact. energy: -0.776 local terms energy: -97.155072 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.027 (S_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: 65 Temperature: 1.100000 Total energy: -278.066419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.066419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.176842 (E_RNA) where: Base-Base interactions energy: -195.958 where: short stacking energy: -72.559 Base-Backbone interact. energy: -0.752 local terms energy: -81.467407 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -181.126159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.126159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.126159 (E_RNA) where: Base-Base interactions energy: -102.889 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.243 local terms energy: -77.993748 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -8.906 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -192.838050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.838050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.907605 (E_RNA) where: Base-Base interactions energy: -111.583 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.314 local terms energy: -81.010206 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.070 (S_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: 65 Temperature: 1.250000 Total energy: -160.502612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.502612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.725135 (E_RNA) where: Base-Base interactions energy: -88.513 where: short stacking energy: -54.081 Base-Backbone interact. energy: 0.137 local terms energy: -72.349122 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -170.632649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.632649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.950258 (E_RNA) where: Base-Base interactions energy: -99.926 where: short stacking energy: -50.590 Base-Backbone interact. energy: -0.263 local terms energy: -70.761789 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -3.492 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.318 (S_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: 65 Temperature: 1.350000 Total energy: -148.131328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.131328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.142145 (E_RNA) where: Base-Base interactions energy: -74.865 where: short stacking energy: -32.845 Base-Backbone interact. energy: -0.367 local terms energy: -72.909788 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -325.169068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.169068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.186899 (E_RNA) where: Base-Base interactions energy: -225.136 where: short stacking energy: -93.132 Base-Backbone interact. energy: -0.879 local terms energy: -99.171156 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.018 (S_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: 66 Temperature: 0.950000 Total energy: -273.287284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.287284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.396556 (E_RNA) where: Base-Base interactions energy: -179.432 where: short stacking energy: -74.161 Base-Backbone interact. energy: 0.017 local terms energy: -93.980927 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.109 (S_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: 66 Temperature: 1.000000 Total energy: -301.947534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.947534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.060169 (E_RNA) where: Base-Base interactions energy: -207.716 where: short stacking energy: -72.102 Base-Backbone interact. energy: -1.311 local terms energy: -93.033397 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -285.176459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.176459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.176459 (E_RNA) where: Base-Base interactions energy: -187.651 where: short stacking energy: -88.521 Base-Backbone interact. energy: -0.271 local terms energy: -97.254503 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -25.160 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -291.147991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.147991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.477528 (E_RNA) where: Base-Base interactions energy: -198.735 where: short stacking energy: -60.833 Base-Backbone interact. energy: 0.442 local terms energy: -93.184718 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -175.534761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.534761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.656804 (E_RNA) where: Base-Base interactions energy: -100.854 where: short stacking energy: -50.497 Base-Backbone interact. energy: -0.612 local terms energy: -74.190427 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.122 (S_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: -169.484477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.484477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.820524 (E_RNA) where: Base-Base interactions energy: -95.044 where: short stacking energy: -53.285 Base-Backbone interact. energy: -0.461 local terms energy: -74.315369 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.336 (S_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: 66 Temperature: 1.250000 Total energy: -174.789402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.789402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.800308 (E_RNA) where: Base-Base interactions energy: -110.034 where: short stacking energy: -46.947 Base-Backbone interact. energy: -0.204 local terms energy: -64.563000 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -158.690200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.690200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.694884 (E_RNA) where: Base-Base interactions energy: -86.020 where: short stacking energy: -41.099 Base-Backbone interact. energy: -0.406 local terms energy: -72.269274 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. 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: -154.175891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.175891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.301448 (E_RNA) where: Base-Base interactions energy: -84.736 where: short stacking energy: -39.676 Base-Backbone interact. energy: -0.733 local terms energy: -68.833059 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -329.099397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.099397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.099397 (E_RNA) where: Base-Base interactions energy: -224.868 where: short stacking energy: -91.947 Base-Backbone interact. energy: 1.639 local terms energy: -105.870793 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -24.382 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -299.054619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.054619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.054619 (E_RNA) where: Base-Base interactions energy: -201.104 where: short stacking energy: -78.101 Base-Backbone interact. energy: 2.668 local terms energy: -100.618689 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -17.123 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -262.393634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.393634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.427007 (E_RNA) where: Base-Base interactions energy: -170.573 where: short stacking energy: -79.742 Base-Backbone interact. energy: 0.071 local terms energy: -91.925067 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.033 (S_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: 67 Temperature: 1.050000 Total energy: -294.687771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.687771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.687771 (E_RNA) where: Base-Base interactions energy: -193.085 where: short stacking energy: -79.791 Base-Backbone interact. energy: 0.385 local terms energy: -101.987917 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -24.157 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: 67 Temperature: 1.100000 Total energy: -280.822082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.822082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.822082 (E_RNA) where: Base-Base interactions energy: -183.052 where: short stacking energy: -77.706 Base-Backbone interact. energy: -1.965 local terms energy: -95.805210 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -20.314 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: 67 Temperature: 1.150000 Total energy: -190.417105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.417105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.482943 (E_RNA) where: Base-Base interactions energy: -102.782 where: short stacking energy: -57.616 Base-Backbone interact. energy: -0.114 local terms energy: -87.586915 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -217.408661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.408661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.408661 (E_RNA) where: Base-Base interactions energy: -133.547 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.885 local terms energy: -82.976916 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -16.279 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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -175.150567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.150567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.211998 (E_RNA) where: Base-Base interactions energy: -97.715 where: short stacking energy: -37.707 Base-Backbone interact. energy: -0.468 local terms energy: -77.028821 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -10.868 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -177.295936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.295936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.325535 (E_RNA) where: Base-Base interactions energy: -103.895 where: short stacking energy: -50.933 Base-Backbone interact. energy: -0.187 local terms energy: -73.243575 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: -148.987837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.987837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.578014 (E_RNA) where: Base-Base interactions energy: -84.460 where: short stacking energy: -41.339 Base-Backbone interact. energy: -0.251 local terms energy: -64.867111 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -314.976976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.976976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.003037 (E_RNA) where: Base-Base interactions energy: -214.728 where: short stacking energy: -78.852 Base-Backbone interact. energy: 0.655 local terms energy: -100.930667 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -318.295635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.295635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.300805 (E_RNA) where: Base-Base interactions energy: -227.513 where: short stacking energy: -88.799 Base-Backbone interact. energy: 1.644 local terms energy: -92.431155 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -287.549710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.609942 (E_RNA) where: Base-Base interactions energy: -194.526 where: short stacking energy: -73.343 Base-Backbone interact. energy: -0.583 local terms energy: -92.501074 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. 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: -271.332094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.332094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.344330 (E_RNA) where: Base-Base interactions energy: -179.622 where: short stacking energy: -72.665 Base-Backbone interact. energy: -0.921 local terms energy: -90.801866 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -286.740241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.740241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.740241 (E_RNA) where: Base-Base interactions energy: -187.094 where: short stacking energy: -77.427 Base-Backbone interact. energy: 1.989 local terms energy: -101.634954 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -23.102 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: 68 Temperature: 1.150000 Total energy: -186.274293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.274293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.325800 (E_RNA) where: Base-Base interactions energy: -106.326 where: short stacking energy: -67.193 Base-Backbone interact. energy: -0.043 local terms energy: -79.957392 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -229.180439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.180439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.266865 (E_RNA) where: Base-Base interactions energy: -150.050 where: short stacking energy: -68.988 Base-Backbone interact. energy: -0.292 local terms energy: -78.924177 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.086 (S_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: 68 Temperature: 1.250000 Total energy: -176.353078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.353078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.353078 (E_RNA) where: Base-Base interactions energy: -102.376 where: short stacking energy: -56.842 Base-Backbone interact. energy: -0.115 local terms energy: -73.862247 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -11.101 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: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -171.230081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.230081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.266962 (E_RNA) where: Base-Base interactions energy: -89.250 where: short stacking energy: -48.739 Base-Backbone interact. energy: -0.644 local terms energy: -81.372633 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.037 (S_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: 68 Temperature: 1.350000 Total energy: -151.762895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.762895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.833778 (E_RNA) where: Base-Base interactions energy: -84.028 where: short stacking energy: -33.837 Base-Backbone interact. energy: -0.167 local terms energy: -67.638771 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -9.579 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -315.851666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.851666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.851666 (E_RNA) where: Base-Base interactions energy: -228.152 where: short stacking energy: -89.831 Base-Backbone interact. energy: 0.420 local terms energy: -88.119880 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -3.366 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -324.442018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.472352 (E_RNA) where: Base-Base interactions energy: -225.321 where: short stacking energy: -84.172 Base-Backbone interact. energy: 0.802 local terms energy: -99.953368 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -294.723311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.723311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.748239 (E_RNA) where: Base-Base interactions energy: -204.097 where: short stacking energy: -84.165 Base-Backbone interact. energy: 0.735 local terms energy: -91.386621 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -294.370641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.370641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.370641 (E_RNA) where: Base-Base interactions energy: -193.646 where: short stacking energy: -89.018 Base-Backbone interact. energy: -0.402 local terms energy: -100.323093 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -261.764821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.764821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.771462 (E_RNA) where: Base-Base interactions energy: -173.678 where: short stacking energy: -80.211 Base-Backbone interact. energy: 0.399 local terms energy: -88.492629 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -229.309131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.309131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.309131 (E_RNA) where: Base-Base interactions energy: -150.619 where: short stacking energy: -67.435 Base-Backbone interact. energy: -1.216 local terms energy: -77.474440 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -15.735 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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -188.623164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.623164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.027364 (E_RNA) where: Base-Base interactions energy: -101.994 where: short stacking energy: -64.083 Base-Backbone interact. energy: -0.531 local terms energy: -86.503143 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -163.340660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.340660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.526042 (E_RNA) where: Base-Base interactions energy: -90.528 where: short stacking energy: -48.527 Base-Backbone interact. energy: -0.185 local terms energy: -72.812889 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -156.372308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.372308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.372308 (E_RNA) where: Base-Base interactions energy: -83.872 where: short stacking energy: -42.890 Base-Backbone interact. energy: -0.142 local terms energy: -72.358116 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -155.170890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.170890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.648944 (E_RNA) where: Base-Base interactions energy: -92.370 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.078 local terms energy: -63.201490 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -339.498492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.498492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.544091 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -101.528 Base-Backbone interact. energy: -0.221 local terms energy: -101.232979 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -301.970730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.970730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.970730 (E_RNA) where: Base-Base interactions energy: -202.217 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.120 local terms energy: -99.634420 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -22.172 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: 70 Temperature: 1.000000 Total energy: -293.715888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.715888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.729043 (E_RNA) where: Base-Base interactions energy: -201.118 where: short stacking energy: -87.777 Base-Backbone interact. energy: -0.432 local terms energy: -92.179490 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.013 (S_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: 70 Temperature: 1.050000 Total energy: -272.434476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.434476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.440547 (E_RNA) where: Base-Base interactions energy: -180.141 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.327 local terms energy: -91.972909 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -238.690062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.690062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.735177 (E_RNA) where: Base-Base interactions energy: -145.306 where: short stacking energy: -66.969 Base-Backbone interact. energy: 3.247 local terms energy: -96.675865 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.045 (S_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: 70 Temperature: 1.150000 Total energy: -235.527785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.527785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.544367 (E_RNA) where: Base-Base interactions energy: -151.214 where: short stacking energy: -63.340 Base-Backbone interact. energy: -0.571 local terms energy: -83.758919 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.017 (S_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: -176.961599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.961599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.973670 (E_RNA) where: Base-Base interactions energy: -97.408 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.727 local terms energy: -78.838050 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -174.703476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.703476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.708408 (E_RNA) where: Base-Base interactions energy: -92.944 where: short stacking energy: -46.299 Base-Backbone interact. energy: -0.222 local terms energy: -81.541502 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -155.646501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.646501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.700933 (E_RNA) where: Base-Base interactions energy: -82.979 where: short stacking energy: -43.293 Base-Backbone interact. energy: -0.787 local terms energy: -71.935535 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.054 (S_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: 70 Temperature: 1.350000 Total energy: -142.728392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.728392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.737382 (E_RNA) where: Base-Base interactions energy: -75.865 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.367 local terms energy: -66.505428 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: 0.246 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -328.032939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.032939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.032939 (E_RNA) where: Base-Base interactions energy: -228.325 where: short stacking energy: -86.618 Base-Backbone interact. energy: -0.138 local terms energy: -99.569924 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -23.499 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: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -302.419104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.419104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.419104 (E_RNA) where: Base-Base interactions energy: -211.474 where: short stacking energy: -91.901 Base-Backbone interact. energy: -0.198 local terms energy: -90.747480 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -288.355159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.355159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.396982 (E_RNA) where: Base-Base interactions energy: -202.689 where: short stacking energy: -78.780 Base-Backbone interact. energy: 1.081 local terms energy: -86.788472 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.042 (S_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: 71 Temperature: 1.050000 Total energy: -279.741072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.741072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.772874 (E_RNA) where: Base-Base interactions energy: -176.858 where: short stacking energy: -65.788 Base-Backbone interact. energy: -0.390 local terms energy: -102.524839 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -241.120293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.120293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.120293 (E_RNA) where: Base-Base interactions energy: -156.640 where: short stacking energy: -70.691 Base-Backbone interact. energy: -1.771 local terms energy: -82.709629 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -18.360 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: 71 Temperature: 1.150000 Total energy: -238.825974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.825974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.850189 (E_RNA) where: Base-Base interactions energy: -159.483 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.740 local terms energy: -78.627228 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.024 (S_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: -165.008878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.008878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.047495 (E_RNA) where: Base-Base interactions energy: -91.458 where: short stacking energy: -52.530 Base-Backbone interact. energy: -0.222 local terms energy: -73.366974 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -8.563 Dist. restrs. and SS energy: 0.039 (S_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: 71 Temperature: 1.250000 Total energy: -169.044588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.044588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.078709 (E_RNA) where: Base-Base interactions energy: -83.038 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.307 local terms energy: -85.733474 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -153.941826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.941826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.102213 (E_RNA) where: Base-Base interactions energy: -86.178 where: short stacking energy: -39.834 Base-Backbone interact. energy: 0.396 local terms energy: -68.320187 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.160 (S_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: 71 Temperature: 1.350000 Total energy: -154.131778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.131778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.142818 (E_RNA) where: Base-Base interactions energy: -84.301 where: short stacking energy: -44.266 Base-Backbone interact. energy: 1.081 local terms energy: -70.923666 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -327.108398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.108398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.189090 (E_RNA) where: Base-Base interactions energy: -228.539 where: short stacking energy: -86.877 Base-Backbone interact. energy: -1.586 local terms energy: -97.064482 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -289.974368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.974368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.974368 (E_RNA) where: Base-Base interactions energy: -200.864 where: short stacking energy: -86.697 Base-Backbone interact. energy: -0.450 local terms energy: -88.660130 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -17.440 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: 72 Temperature: 1.000000 Total energy: -290.010982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.010982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.058227 (E_RNA) where: Base-Base interactions energy: -197.558 where: short stacking energy: -94.181 Base-Backbone interact. energy: -1.255 local terms energy: -91.245831 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.047 (S_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: 72 Temperature: 1.050000 Total energy: -280.686957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.686957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.760851 (E_RNA) where: Base-Base interactions energy: -188.457 where: short stacking energy: -70.137 Base-Backbone interact. energy: -0.302 local terms energy: -92.001669 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.074 (S_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: 72 Temperature: 1.100000 Total energy: -250.721212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.721212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.885196 (E_RNA) where: Base-Base interactions energy: -166.025 where: short stacking energy: -81.864 Base-Backbone interact. energy: 1.324 local terms energy: -86.184921 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -236.220462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.220462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.276483 (E_RNA) where: Base-Base interactions energy: -147.932 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.288 local terms energy: -88.056522 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.056 (S_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: 72 Temperature: 1.200000 Total energy: -169.241690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.241690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.292288 (E_RNA) where: Base-Base interactions energy: -95.801 where: short stacking energy: -55.229 Base-Backbone interact. energy: 0.142 local terms energy: -73.633566 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.051 (S_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: 72 Temperature: 1.250000 Total energy: -160.608920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.608920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.862522 (E_RNA) where: Base-Base interactions energy: -84.191 where: short stacking energy: -44.846 Base-Backbone interact. energy: -0.306 local terms energy: -76.365639 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -163.680002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.680002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.716058 (E_RNA) where: Base-Base interactions energy: -92.211 where: short stacking energy: -47.390 Base-Backbone interact. energy: 1.825 local terms energy: -73.330051 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. 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: -140.148481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.148481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.282504 (E_RNA) where: Base-Base interactions energy: -70.113 where: short stacking energy: -32.774 Base-Backbone interact. energy: -1.037 local terms energy: -69.132394 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -337.213724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.213724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.213724 (E_RNA) where: Base-Base interactions energy: -242.076 where: short stacking energy: -89.117 Base-Backbone interact. energy: 1.317 local terms energy: -96.454557 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -24.647 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: 73 Temperature: 0.950000 Total energy: -291.519445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.519445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.519445 (E_RNA) where: Base-Base interactions energy: -196.300 where: short stacking energy: -89.131 Base-Backbone interact. energy: -0.335 local terms energy: -94.884674 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -22.391 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: 73 Temperature: 1.000000 Total energy: -303.065087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.065087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.065087 (E_RNA) where: Base-Base interactions energy: -199.922 where: short stacking energy: -91.780 Base-Backbone interact. energy: 0.943 local terms energy: -104.085546 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -274.902941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.902941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.902941 (E_RNA) where: Base-Base interactions energy: -181.862 where: short stacking energy: -76.032 Base-Backbone interact. energy: -0.275 local terms energy: -92.766500 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -257.118077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.118077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.136619 (E_RNA) where: Base-Base interactions energy: -189.674 where: short stacking energy: -71.827 Base-Backbone interact. energy: -0.396 local terms energy: -67.066196 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -238.906505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.906505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.906505 (E_RNA) where: Base-Base interactions energy: -152.093 where: short stacking energy: -81.912 Base-Backbone interact. energy: -1.141 local terms energy: -85.671882 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -20.310 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -175.788599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.788599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.788599 (E_RNA) where: Base-Base interactions energy: -105.666 where: short stacking energy: -48.479 Base-Backbone interact. energy: -0.102 local terms energy: -70.019625 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -7.350 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: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -162.237819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.237819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.257063 (E_RNA) where: Base-Base interactions energy: -86.175 where: short stacking energy: -47.636 Base-Backbone interact. energy: -2.157 local terms energy: -73.924485 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -151.659776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.659776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.939982 (E_RNA) where: Base-Base interactions energy: -80.510 where: short stacking energy: -46.756 Base-Backbone interact. energy: 0.264 local terms energy: -71.694062 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. 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: -159.901390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.901390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.191546 (E_RNA) where: Base-Base interactions energy: -80.733 where: short stacking energy: -43.995 Base-Backbone interact. energy: -0.374 local terms energy: -79.084472 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -2.398 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -330.791350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.791350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.931594 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -78.112 Base-Backbone interact. energy: -1.236 local terms energy: -100.593056 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.140 (S_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: 74 Temperature: 0.950000 Total energy: -291.652024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.652024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.689175 (E_RNA) where: Base-Base interactions energy: -195.728 where: short stacking energy: -70.223 Base-Backbone interact. energy: -0.302 local terms energy: -95.658861 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -292.794446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.794446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.794446 (E_RNA) where: Base-Base interactions energy: -194.763 where: short stacking energy: -80.529 Base-Backbone interact. energy: -0.213 local terms energy: -97.817639 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -267.575882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.575882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.656002 (E_RNA) where: Base-Base interactions energy: -176.765 where: short stacking energy: -80.347 Base-Backbone interact. energy: -0.557 local terms energy: -90.333181 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -237.410050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.410050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.410050 (E_RNA) where: Base-Base interactions energy: -143.153 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.810 local terms energy: -93.447476 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -19.353 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -268.849433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.849433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.011385 (E_RNA) where: Base-Base interactions energy: -189.158 where: short stacking energy: -69.779 Base-Backbone interact. energy: -0.523 local terms energy: -79.329766 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.162 (S_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: 74 Temperature: 1.200000 Total energy: -174.321770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.321770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.533575 (E_RNA) where: Base-Base interactions energy: -99.559 where: short stacking energy: -55.648 Base-Backbone interact. energy: -0.330 local terms energy: -74.644667 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -163.318234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.318234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.607619 (E_RNA) where: Base-Base interactions energy: -100.298 where: short stacking energy: -53.087 Base-Backbone interact. energy: 2.251 local terms energy: -65.560436 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -157.894820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.894820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.905752 (E_RNA) where: Base-Base interactions energy: -90.807 where: short stacking energy: -40.715 Base-Backbone interact. energy: -0.205 local terms energy: -66.894443 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.011 (S_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: 74 Temperature: 1.350000 Total energy: -153.742335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.742335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.801230 (E_RNA) where: Base-Base interactions energy: -87.718 where: short stacking energy: -47.032 Base-Backbone interact. energy: -0.063 local terms energy: -66.020052 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -319.100642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.100642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.166033 (E_RNA) where: Base-Base interactions energy: -228.991 where: short stacking energy: -80.550 Base-Backbone interact. energy: 0.846 local terms energy: -91.020703 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -298.848491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.848491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.862717 (E_RNA) where: Base-Base interactions energy: -190.333 where: short stacking energy: -85.271 Base-Backbone interact. energy: -0.173 local terms energy: -108.355821 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.014 (S_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: 75 Temperature: 1.000000 Total energy: -292.661308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.661308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.789980 (E_RNA) where: Base-Base interactions energy: -190.058 where: short stacking energy: -81.092 Base-Backbone interact. energy: -0.540 local terms energy: -102.191450 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -233.983091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.983091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.989997 (E_RNA) where: Base-Base interactions energy: -141.418 where: short stacking energy: -74.092 Base-Backbone interact. energy: -2.096 local terms energy: -90.475778 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.007 (S_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: 75 Temperature: 1.100000 Total energy: -240.918830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.918830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.270252 (E_RNA) where: Base-Base interactions energy: -153.145 where: short stacking energy: -60.570 Base-Backbone interact. energy: 0.147 local terms energy: -88.271803 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -279.365425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.365425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.365425 (E_RNA) where: Base-Base interactions energy: -189.267 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.354 local terms energy: -89.744681 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -167.763003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.763003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.763003 (E_RNA) where: Base-Base interactions energy: -102.302 where: short stacking energy: -47.352 Base-Backbone interact. energy: 1.623 local terms energy: -67.084050 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -7.687 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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -163.174535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.174535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.176094 (E_RNA) where: Base-Base interactions energy: -95.663 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.128 local terms energy: -67.385356 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -156.794712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.794712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.166314 (E_RNA) where: Base-Base interactions energy: -88.325 where: short stacking energy: -47.652 Base-Backbone interact. energy: -0.132 local terms energy: -68.710097 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.372 (S_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: 75 Temperature: 1.350000 Total energy: -134.590288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.590288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.612696 (E_RNA) where: Base-Base interactions energy: -67.835 where: short stacking energy: -44.398 Base-Backbone interact. energy: -0.204 local terms energy: -67.572858 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -321.947879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.947879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.135685 (E_RNA) where: Base-Base interactions energy: -217.153 where: short stacking energy: -88.041 Base-Backbone interact. energy: -0.163 local terms energy: -104.820398 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -308.836356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.836356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.836356 (E_RNA) where: Base-Base interactions energy: -202.649 where: short stacking energy: -93.775 Base-Backbone interact. energy: -0.395 local terms energy: -105.792241 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -28.972 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: 76 Temperature: 1.000000 Total energy: -279.112714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.112714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.112714 (E_RNA) where: Base-Base interactions energy: -187.259 where: short stacking energy: -73.150 Base-Backbone interact. energy: 0.212 local terms energy: -92.065418 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -266.395942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.395942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.402987 (E_RNA) where: Base-Base interactions energy: -167.995 where: short stacking energy: -79.306 Base-Backbone interact. energy: 0.566 local terms energy: -98.973529 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.007 (S_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: 76 Temperature: 1.100000 Total energy: -283.843619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.843619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.010757 (E_RNA) where: Base-Base interactions energy: -195.103 where: short stacking energy: -74.514 Base-Backbone interact. energy: -0.387 local terms energy: -88.520577 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.167 (S_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: 76 Temperature: 1.150000 Total energy: -245.272785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.272785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.272785 (E_RNA) where: Base-Base interactions energy: -169.742 where: short stacking energy: -73.423 Base-Backbone interact. energy: 3.597 local terms energy: -79.127982 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -15.929 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -181.751312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.751312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.089435 (E_RNA) where: Base-Base interactions energy: -101.161 where: short stacking energy: -62.359 Base-Backbone interact. energy: -0.365 local terms energy: -80.563543 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.338 (S_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: 76 Temperature: 1.250000 Total energy: -155.373706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.373706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.823791 (E_RNA) where: Base-Base interactions energy: -94.765 where: short stacking energy: -46.939 Base-Backbone interact. energy: 0.719 local terms energy: -61.777470 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -150.205374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.205374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.493454 (E_RNA) where: Base-Base interactions energy: -82.324 where: short stacking energy: -47.763 Base-Backbone interact. energy: 0.395 local terms energy: -68.564415 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -152.693852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.693852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.749914 (E_RNA) where: Base-Base interactions energy: -84.155 where: short stacking energy: -38.699 Base-Backbone interact. energy: -0.793 local terms energy: -67.801249 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -329.916853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.916853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.973541 (E_RNA) where: Base-Base interactions energy: -215.471 where: short stacking energy: -85.701 Base-Backbone interact. energy: -0.959 local terms energy: -113.544246 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -299.272984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.272984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.601937 (E_RNA) where: Base-Base interactions energy: -197.788 where: short stacking energy: -86.579 Base-Backbone interact. energy: -1.245 local terms energy: -100.569117 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -272.459857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.459857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.459857 (E_RNA) where: Base-Base interactions energy: -174.165 where: short stacking energy: -82.936 Base-Backbone interact. energy: -0.578 local terms energy: -97.715961 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -20.084 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: 77 Temperature: 1.050000 Total energy: -285.864160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.864160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.864160 (E_RNA) where: Base-Base interactions energy: -196.118 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.666 local terms energy: -89.080212 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -231.607204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.607204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.659165 (E_RNA) where: Base-Base interactions energy: -146.394 where: short stacking energy: -71.813 Base-Backbone interact. energy: 0.626 local terms energy: -85.891366 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.052 (S_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: 77 Temperature: 1.150000 Total energy: -190.260114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.260114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.260114 (E_RNA) where: Base-Base interactions energy: -101.370 where: short stacking energy: -63.015 Base-Backbone interact. energy: -0.091 local terms energy: -88.799196 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -16.600 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -176.535294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.535294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.771069 (E_RNA) where: Base-Base interactions energy: -95.479 where: short stacking energy: -54.186 Base-Backbone interact. energy: -1.597 local terms energy: -79.695474 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.236 (S_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: 77 Temperature: 1.250000 Total energy: -156.106950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.106950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.141548 (E_RNA) where: Base-Base interactions energy: -90.581 where: short stacking energy: -55.313 Base-Backbone interact. energy: 0.975 local terms energy: -66.535205 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: 0.313 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.035 (S_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: 77 Temperature: 1.300000 Total energy: -164.358875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.358875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.358875 (E_RNA) where: Base-Base interactions energy: -84.194 where: short stacking energy: -43.321 Base-Backbone interact. energy: -0.223 local terms energy: -79.941992 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -8.878 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: 77 Temperature: 1.350000 Total energy: -153.806328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.806328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.910029 (E_RNA) where: Base-Base interactions energy: -83.036 where: short stacking energy: -46.426 Base-Backbone interact. energy: -0.174 local terms energy: -70.700007 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -324.726825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.726825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.726825 (E_RNA) where: Base-Base interactions energy: -224.525 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.991 local terms energy: -99.211010 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -26.827 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -288.692123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.692123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.692123 (E_RNA) where: Base-Base interactions energy: -190.633 where: short stacking energy: -80.657 Base-Backbone interact. energy: -0.317 local terms energy: -97.741681 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -23.764 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -287.798488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.798488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.832094 (E_RNA) where: Base-Base interactions energy: -199.645 where: short stacking energy: -72.607 Base-Backbone interact. energy: -0.632 local terms energy: -87.554958 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -272.209539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.209539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.221304 (E_RNA) where: Base-Base interactions energy: -176.447 where: short stacking energy: -82.603 Base-Backbone interact. energy: -0.616 local terms energy: -95.158669 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -237.879053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.879053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.112701 (E_RNA) where: Base-Base interactions energy: -150.501 where: short stacking energy: -72.589 Base-Backbone interact. energy: -0.542 local terms energy: -87.069442 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.234 (S_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: 78 Temperature: 1.150000 Total energy: -191.715884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.715884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.100468 (E_RNA) where: Base-Base interactions energy: -113.850 where: short stacking energy: -49.460 Base-Backbone interact. energy: 1.068 local terms energy: -79.318750 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -197.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.671338 (E_RNA) where: Base-Base interactions energy: -121.660 where: short stacking energy: -56.434 Base-Backbone interact. energy: -0.694 local terms energy: -75.317419 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -9.596 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -14.695 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: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -152.090782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.090782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.131257 (E_RNA) where: Base-Base interactions energy: -83.626 where: short stacking energy: -47.122 Base-Backbone interact. energy: -0.640 local terms energy: -67.866020 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -151.447335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.447335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.908011 (E_RNA) where: Base-Base interactions energy: -73.005 where: short stacking energy: -40.825 Base-Backbone interact. energy: 1.232 local terms energy: -80.134903 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -160.175590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.175590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.742682 (E_RNA) where: Base-Base interactions energy: -91.250 where: short stacking energy: -51.707 Base-Backbone interact. energy: -0.468 local terms energy: -69.024986 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -320.612950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.612950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.619678 (E_RNA) where: Base-Base interactions energy: -215.164 where: short stacking energy: -89.025 Base-Backbone interact. energy: -1.647 local terms energy: -103.808450 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -303.682679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.682679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.684106 (E_RNA) where: Base-Base interactions energy: -210.999 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.635 local terms energy: -92.050526 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -289.156028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.156028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.452715 (E_RNA) where: Base-Base interactions energy: -187.637 where: short stacking energy: -73.315 Base-Backbone interact. energy: 0.183 local terms energy: -101.998139 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -245.296518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.296518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.296518 (E_RNA) where: Base-Base interactions energy: -154.258 where: short stacking energy: -70.929 Base-Backbone interact. energy: -0.607 local terms energy: -90.431663 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -20.452 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -270.492286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.492286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.504114 (E_RNA) where: Base-Base interactions energy: -178.850 where: short stacking energy: -73.478 Base-Backbone interact. energy: 0.526 local terms energy: -92.180349 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -193.634335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.634335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.844499 (E_RNA) where: Base-Base interactions energy: -119.210 where: short stacking energy: -50.579 Base-Backbone interact. energy: -0.369 local terms energy: -74.264683 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.210 (S_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: 79 Temperature: 1.200000 Total energy: -227.337505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.337505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.431469 (E_RNA) where: Base-Base interactions energy: -141.344 where: short stacking energy: -57.039 Base-Backbone interact. energy: -0.228 local terms energy: -85.859165 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -166.935980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.935980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.953926 (E_RNA) where: Base-Base interactions energy: -95.203 where: short stacking energy: -50.436 Base-Backbone interact. energy: -0.123 local terms energy: -71.628077 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -155.259668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.259668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.334739 (E_RNA) where: Base-Base interactions energy: -86.192 where: short stacking energy: -44.258 Base-Backbone interact. energy: -0.175 local terms energy: -68.967017 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -151.585434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.585434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.785989 (E_RNA) where: Base-Base interactions energy: -90.302 where: short stacking energy: -57.199 Base-Backbone interact. energy: -0.186 local terms energy: -61.297987 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -304.530733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.530733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.530733 (E_RNA) where: Base-Base interactions energy: -214.766 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.419 local terms energy: -89.346007 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -323.065937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.065937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.091378 (E_RNA) where: Base-Base interactions energy: -220.840 where: short stacking energy: -92.089 Base-Backbone interact. energy: -0.490 local terms energy: -101.761272 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -249.805753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.805753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.805753 (E_RNA) where: Base-Base interactions energy: -150.431 where: short stacking energy: -73.274 Base-Backbone interact. energy: -0.462 local terms energy: -98.912973 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -23.003 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: 80 Temperature: 1.050000 Total energy: -304.643434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.643434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.690353 (E_RNA) where: Base-Base interactions energy: -208.600 where: short stacking energy: -79.657 Base-Backbone interact. energy: -0.817 local terms energy: -95.273009 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.047 (S_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: 80 Temperature: 1.100000 Total energy: -267.834117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.834117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.979019 (E_RNA) where: Base-Base interactions energy: -174.381 where: short stacking energy: -70.841 Base-Backbone interact. energy: -0.617 local terms energy: -92.981333 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -197.287842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.287842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.308666 (E_RNA) where: Base-Base interactions energy: -126.915 where: short stacking energy: -59.537 Base-Backbone interact. energy: -0.400 local terms energy: -69.994264 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -173.070701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.070701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.077525 (E_RNA) where: Base-Base interactions energy: -98.229 where: short stacking energy: -53.677 Base-Backbone interact. energy: -0.106 local terms energy: -74.742353 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -168.872019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.872019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.876607 (E_RNA) where: Base-Base interactions energy: -104.039 where: short stacking energy: -47.712 Base-Backbone interact. energy: -0.154 local terms energy: -64.683612 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -4.330 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -168.032749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.032749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.032749 (E_RNA) where: Base-Base interactions energy: -97.397 where: short stacking energy: -45.504 Base-Backbone interact. energy: 0.057 local terms energy: -70.692379 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -154.865411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.865411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.964046 (E_RNA) where: Base-Base interactions energy: -88.130 where: short stacking energy: -42.966 Base-Backbone interact. energy: -0.085 local terms energy: -66.749528 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -305.345171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.345171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.345171 (E_RNA) where: Base-Base interactions energy: -212.224 where: short stacking energy: -88.280 Base-Backbone interact. energy: -0.233 local terms energy: -92.888292 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -311.395961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.395961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.395961 (E_RNA) where: Base-Base interactions energy: -217.262 where: short stacking energy: -91.962 Base-Backbone interact. energy: 0.345 local terms energy: -94.479576 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -20.354 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: 81 Temperature: 1.000000 Total energy: -235.112773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.112773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.318786 (E_RNA) where: Base-Base interactions energy: -141.801 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.269 local terms energy: -93.248902 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.206 (S_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: 81 Temperature: 1.050000 Total energy: -268.829802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.829802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.073157 (E_RNA) where: Base-Base interactions energy: -173.352 where: short stacking energy: -64.245 Base-Backbone interact. energy: -0.422 local terms energy: -95.298785 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -295.617471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.617471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.745765 (E_RNA) where: Base-Base interactions energy: -205.477 where: short stacking energy: -77.584 Base-Backbone interact. energy: 3.837 local terms energy: -94.104910 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -167.630231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.630231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.664523 (E_RNA) where: Base-Base interactions energy: -95.688 where: short stacking energy: -49.869 Base-Backbone interact. energy: 0.531 local terms energy: -72.507461 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.034 (S_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: 81 Temperature: 1.200000 Total energy: -233.982998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.982998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.009221 (E_RNA) where: Base-Base interactions energy: -141.740 where: short stacking energy: -65.024 Base-Backbone interact. energy: -0.530 local terms energy: -91.738731 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -163.626562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.626562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.829683 (E_RNA) where: Base-Base interactions energy: -88.787 where: short stacking energy: -45.873 Base-Backbone interact. energy: -0.776 local terms energy: -74.266580 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -169.781730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.781730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.788310 (E_RNA) where: Base-Base interactions energy: -90.187 where: short stacking energy: -38.880 Base-Backbone interact. energy: -0.670 local terms energy: -78.930485 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -150.804366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.804366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.953353 (E_RNA) where: Base-Base interactions energy: -87.605 where: short stacking energy: -46.001 Base-Backbone interact. energy: -0.114 local terms energy: -63.234637 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -316.690157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.690157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.765032 (E_RNA) where: Base-Base interactions energy: -213.006 where: short stacking energy: -87.150 Base-Backbone interact. energy: -0.135 local terms energy: -103.623657 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -301.372666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.372666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.501627 (E_RNA) where: Base-Base interactions energy: -200.799 where: short stacking energy: -82.196 Base-Backbone interact. energy: 0.454 local terms energy: -101.156106 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.129 (S_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: 82 Temperature: 1.000000 Total energy: -271.862839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.862839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.873482 (E_RNA) where: Base-Base interactions energy: -174.925 where: short stacking energy: -62.248 Base-Backbone interact. energy: -0.368 local terms energy: -96.580398 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. 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: -231.003760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.003760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.105164 (E_RNA) where: Base-Base interactions energy: -147.996 where: short stacking energy: -72.309 Base-Backbone interact. energy: -0.688 local terms energy: -82.421195 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -306.997026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.997026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.237725 (E_RNA) where: Base-Base interactions energy: -208.242 where: short stacking energy: -82.832 Base-Backbone interact. energy: -0.395 local terms energy: -98.600468 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -178.646927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.646927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.682272 (E_RNA) where: Base-Base interactions energy: -94.850 where: short stacking energy: -52.221 Base-Backbone interact. energy: -0.090 local terms energy: -83.742889 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -181.975154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.975154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.027556 (E_RNA) where: Base-Base interactions energy: -98.578 where: short stacking energy: -63.212 Base-Backbone interact. energy: -0.145 local terms energy: -83.304528 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.052 (S_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: -169.714189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.714189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.916116 (E_RNA) where: Base-Base interactions energy: -91.287 where: short stacking energy: -46.076 Base-Backbone interact. energy: -0.262 local terms energy: -78.366998 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.202 (S_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: 82 Temperature: 1.300000 Total energy: -156.916669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.916669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.193934 (E_RNA) where: Base-Base interactions energy: -82.569 where: short stacking energy: -49.358 Base-Backbone interact. energy: -0.157 local terms energy: -74.467480 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.277 (S_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: 82 Temperature: 1.350000 Total energy: -156.866675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.866675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.877962 (E_RNA) where: Base-Base interactions energy: -88.812 where: short stacking energy: -45.824 Base-Backbone interact. energy: 0.705 local terms energy: -68.770961 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -9.600 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -303.244459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.244459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.305501 (E_RNA) where: Base-Base interactions energy: -205.714 where: short stacking energy: -85.271 Base-Backbone interact. energy: -0.375 local terms energy: -97.216676 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -303.576180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.576180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.576180 (E_RNA) where: Base-Base interactions energy: -207.704 where: short stacking energy: -78.251 Base-Backbone interact. energy: -0.531 local terms energy: -95.341135 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -17.978 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: 83 Temperature: 1.000000 Total energy: -289.896719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.896719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.913338 (E_RNA) where: Base-Base interactions energy: -185.591 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.618 local terms energy: -103.703815 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -309.729676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.729676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.263303 (E_RNA) where: Base-Base interactions energy: -213.657 where: short stacking energy: -90.104 Base-Backbone interact. energy: 1.510 local terms energy: -98.116974 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -236.178969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.178969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.350044 (E_RNA) where: Base-Base interactions energy: -143.234 where: short stacking energy: -75.048 Base-Backbone interact. energy: -0.090 local terms energy: -93.026626 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.171 (S_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: 83 Temperature: 1.150000 Total energy: -181.276394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.276394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.291315 (E_RNA) where: Base-Base interactions energy: -102.660 where: short stacking energy: -52.963 Base-Backbone interact. energy: -0.112 local terms energy: -78.519479 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -169.345793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.345793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.737077 (E_RNA) where: Base-Base interactions energy: -92.414 where: short stacking energy: -48.125 Base-Backbone interact. energy: 0.583 local terms energy: -77.906452 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.391 (S_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: 83 Temperature: 1.250000 Total energy: -169.396916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.396916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.420601 (E_RNA) where: Base-Base interactions energy: -89.597 where: short stacking energy: -45.637 Base-Backbone interact. energy: -0.065 local terms energy: -79.758919 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.024 (S_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: 83 Temperature: 1.300000 Total energy: -149.670672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.670672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.802425 (E_RNA) where: Base-Base interactions energy: -69.845 where: short stacking energy: -44.066 Base-Backbone interact. energy: -0.090 local terms energy: -79.867366 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.132 (S_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: 83 Temperature: 1.350000 Total energy: -149.582797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.582797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.631179 (E_RNA) where: Base-Base interactions energy: -81.611 where: short stacking energy: -43.569 Base-Backbone interact. energy: -1.050 local terms energy: -66.970278 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -314.250391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.250391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.321192 (E_RNA) where: Base-Base interactions energy: -214.999 where: short stacking energy: -87.352 Base-Backbone interact. energy: -0.118 local terms energy: -99.204839 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -294.935684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.935684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.949872 (E_RNA) where: Base-Base interactions energy: -202.020 where: short stacking energy: -70.548 Base-Backbone interact. energy: -1.210 local terms energy: -91.720008 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -318.213589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.213589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.224539 (E_RNA) where: Base-Base interactions energy: -218.044 where: short stacking energy: -88.992 Base-Backbone interact. energy: -0.279 local terms energy: -99.901113 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.011 (S_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: 84 Temperature: 1.050000 Total energy: -284.438812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.438812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.438812 (E_RNA) where: Base-Base interactions energy: -190.666 where: short stacking energy: -89.943 Base-Backbone interact. energy: -0.635 local terms energy: -93.137444 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -230.901232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.901232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.901232 (E_RNA) where: Base-Base interactions energy: -147.299 where: short stacking energy: -75.429 Base-Backbone interact. energy: 1.938 local terms energy: -85.540502 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -18.342 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -190.807312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.807312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.995733 (E_RNA) where: Base-Base interactions energy: -105.976 where: short stacking energy: -52.943 Base-Backbone interact. energy: -0.278 local terms energy: -84.742202 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.188 (S_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: 84 Temperature: 1.200000 Total energy: -187.285526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.285526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.478981 (E_RNA) where: Base-Base interactions energy: -106.560 where: short stacking energy: -50.294 Base-Backbone interact. energy: -0.935 local terms energy: -79.983853 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -162.273672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.273672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.278595 (E_RNA) where: Base-Base interactions energy: -87.655 where: short stacking energy: -46.651 Base-Backbone interact. energy: -0.668 local terms energy: -73.955836 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.005 (S_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: 84 Temperature: 1.300000 Total energy: -154.630151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.630151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.207653 (E_RNA) where: Base-Base interactions energy: -83.515 where: short stacking energy: -45.111 Base-Backbone interact. energy: 1.259 local terms energy: -72.951549 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 0.578 (S_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: 84 Temperature: 1.350000 Total energy: -156.043337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.043337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.052916 (E_RNA) where: Base-Base interactions energy: -91.934 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.246 local terms energy: -63.872967 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -9.316 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -320.817743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.818897 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.238 local terms energy: -102.516579 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -319.287182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.287182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.357702 (E_RNA) where: Base-Base interactions energy: -214.663 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.480 local terms energy: -104.214527 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -297.703126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.703126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.723987 (E_RNA) where: Base-Base interactions energy: -198.759 where: short stacking energy: -88.696 Base-Backbone interact. energy: -0.624 local terms energy: -98.340702 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.021 (S_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: 85 Temperature: 1.050000 Total energy: -285.712763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.712763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.850491 (E_RNA) where: Base-Base interactions energy: -186.798 where: short stacking energy: -80.942 Base-Backbone interact. energy: -0.293 local terms energy: -98.759224 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -222.457088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.457088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.506068 (E_RNA) where: Base-Base interactions energy: -139.702 where: short stacking energy: -67.287 Base-Backbone interact. energy: -0.281 local terms energy: -82.523721 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.049 (S_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: 85 Temperature: 1.150000 Total energy: -187.040746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.040746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.097384 (E_RNA) where: Base-Base interactions energy: -113.034 where: short stacking energy: -55.217 Base-Backbone interact. energy: -0.159 local terms energy: -73.904538 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.057 (S_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: 85 Temperature: 1.200000 Total energy: -182.345500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.345500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.358157 (E_RNA) where: Base-Base interactions energy: -96.235 where: short stacking energy: -53.255 Base-Backbone interact. energy: -0.375 local terms energy: -85.748873 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.013 (S_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: 85 Temperature: 1.250000 Total energy: -189.055506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.055506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.059366 (E_RNA) where: Base-Base interactions energy: -99.246 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.286 local terms energy: -89.527451 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -166.483796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.483796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.646955 (E_RNA) where: Base-Base interactions energy: -85.911 where: short stacking energy: -44.489 Base-Backbone interact. energy: -0.245 local terms energy: -80.491404 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.163 (S_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: 85 Temperature: 1.350000 Total energy: -138.459453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.459453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.863352 (E_RNA) where: Base-Base interactions energy: -72.764 where: short stacking energy: -33.801 Base-Backbone interact. energy: -0.575 local terms energy: -65.523523 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -330.372164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.372164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.372164 (E_RNA) where: Base-Base interactions energy: -222.868 where: short stacking energy: -86.432 Base-Backbone interact. energy: -1.028 local terms energy: -106.476333 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -310.379281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.379281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.503718 (E_RNA) where: Base-Base interactions energy: -210.613 where: short stacking energy: -88.133 Base-Backbone interact. energy: 1.449 local terms energy: -101.340267 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.124 (S_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: 86 Temperature: 1.000000 Total energy: -281.735100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.735100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.755750 (E_RNA) where: Base-Base interactions energy: -185.252 where: short stacking energy: -84.515 Base-Backbone interact. energy: 1.498 local terms energy: -98.001219 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -282.530698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.530698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.551606 (E_RNA) where: Base-Base interactions energy: -186.696 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.823 local terms energy: -95.033381 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.021 (S_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: 86 Temperature: 1.100000 Total energy: -194.592963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.592963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.592963 (E_RNA) where: Base-Base interactions energy: -105.628 where: short stacking energy: -61.466 Base-Backbone interact. energy: -0.054 local terms energy: -88.910751 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -196.561301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.561301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.954533 (E_RNA) where: Base-Base interactions energy: -124.853 where: short stacking energy: -63.197 Base-Backbone interact. energy: -0.324 local terms energy: -71.777283 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.393 (S_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: 86 Temperature: 1.200000 Total energy: -170.444130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.444130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.486605 (E_RNA) where: Base-Base interactions energy: -97.169 where: short stacking energy: -43.352 Base-Backbone interact. energy: 0.193 local terms energy: -73.510742 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.042 (S_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: 86 Temperature: 1.250000 Total energy: -165.974205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.974205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.052375 (E_RNA) where: Base-Base interactions energy: -93.970 where: short stacking energy: -48.415 Base-Backbone interact. energy: -0.458 local terms energy: -71.624628 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -156.726301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.726301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.731809 (E_RNA) where: Base-Base interactions energy: -91.096 where: short stacking energy: -44.877 Base-Backbone interact. energy: -0.143 local terms energy: -65.492909 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.006 (S_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: 86 Temperature: 1.350000 Total energy: -136.702544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.702544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.776078 (E_RNA) where: Base-Base interactions energy: -74.863 where: short stacking energy: -41.647 Base-Backbone interact. energy: -0.089 local terms energy: -61.824640 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -2.716 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -328.598014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.598014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.781992 (E_RNA) where: Base-Base interactions energy: -224.220 where: short stacking energy: -99.991 Base-Backbone interact. energy: -1.144 local terms energy: -103.417846 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -331.056661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.056661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.062560 (E_RNA) where: Base-Base interactions energy: -230.582 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.821 local terms energy: -99.659219 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -269.098114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.098114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.193953 (E_RNA) where: Base-Base interactions energy: -177.125 where: short stacking energy: -68.687 Base-Backbone interact. energy: -0.501 local terms energy: -91.568186 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.096 (S_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: 87 Temperature: 1.050000 Total energy: -290.976561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.976561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.197260 (E_RNA) where: Base-Base interactions energy: -190.914 where: short stacking energy: -77.432 Base-Backbone interact. energy: -0.242 local terms energy: -100.040970 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.221 (S_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: 87 Temperature: 1.100000 Total energy: -182.570663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.570663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.649873 (E_RNA) where: Base-Base interactions energy: -106.103 where: short stacking energy: -45.759 Base-Backbone interact. energy: -0.315 local terms energy: -76.232438 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -197.857744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.857744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.158805 (E_RNA) where: Base-Base interactions energy: -118.750 where: short stacking energy: -58.559 Base-Backbone interact. energy: -0.436 local terms energy: -78.972659 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.301 (S_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: 87 Temperature: 1.200000 Total energy: -175.782131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.782131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.782131 (E_RNA) where: Base-Base interactions energy: -107.272 where: short stacking energy: -54.345 Base-Backbone interact. energy: 0.306 local terms energy: -68.816593 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -1.841 tors. eta vs tors. theta energy: -12.076 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -181.251477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.251477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.296297 (E_RNA) where: Base-Base interactions energy: -97.592 where: short stacking energy: -58.658 Base-Backbone interact. energy: -0.578 local terms energy: -83.126349 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.045 (S_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: 87 Temperature: 1.300000 Total energy: -160.514540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.514540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.586046 (E_RNA) where: Base-Base interactions energy: -81.942 where: short stacking energy: -38.970 Base-Backbone interact. energy: -0.660 local terms energy: -77.983944 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.072 (S_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: 87 Temperature: 1.350000 Total energy: -145.850024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.850024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.930824 (E_RNA) where: Base-Base interactions energy: -78.043 where: short stacking energy: -36.316 Base-Backbone interact. energy: -0.232 local terms energy: -67.655880 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -330.832895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.832895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.172264 (E_RNA) where: Base-Base interactions energy: -224.716 where: short stacking energy: -93.224 Base-Backbone interact. energy: -0.617 local terms energy: -105.839149 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -314.696828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.696828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.706074 (E_RNA) where: Base-Base interactions energy: -221.193 where: short stacking energy: -88.274 Base-Backbone interact. energy: -0.618 local terms energy: -92.895259 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.009 (S_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: 88 Temperature: 1.000000 Total energy: -291.316607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.316607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.420305 (E_RNA) where: Base-Base interactions energy: -185.815 where: short stacking energy: -78.459 Base-Backbone interact. energy: -0.676 local terms energy: -104.929366 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -274.813388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.813388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.824242 (E_RNA) where: Base-Base interactions energy: -189.244 where: short stacking energy: -66.797 Base-Backbone interact. energy: -1.712 local terms energy: -83.869017 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.011 (S_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: 88 Temperature: 1.100000 Total energy: -189.397836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.397836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.762933 (E_RNA) where: Base-Base interactions energy: -102.058 where: short stacking energy: -64.966 Base-Backbone interact. energy: -0.052 local terms energy: -87.652441 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -176.728069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.728069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.731403 (E_RNA) where: Base-Base interactions energy: -111.048 where: short stacking energy: -49.762 Base-Backbone interact. energy: -0.967 local terms energy: -64.716468 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.003 (S_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: 88 Temperature: 1.200000 Total energy: -170.778290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.778290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.839988 (E_RNA) where: Base-Base interactions energy: -94.501 where: short stacking energy: -52.256 Base-Backbone interact. energy: 0.350 local terms energy: -76.689581 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -160.481389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.481389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.592625 (E_RNA) where: Base-Base interactions energy: -88.012 where: short stacking energy: -56.093 Base-Backbone interact. energy: -0.120 local terms energy: -72.460148 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -152.483816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.483816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.483816 (E_RNA) where: Base-Base interactions energy: -74.006 where: short stacking energy: -39.305 Base-Backbone interact. energy: -0.202 local terms energy: -78.275713 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -162.980617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.980617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.067728 (E_RNA) where: Base-Base interactions energy: -89.591 where: short stacking energy: -36.190 Base-Backbone interact. energy: -0.330 local terms energy: -73.146340 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -316.424273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.424273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.586612 (E_RNA) where: Base-Base interactions energy: -215.886 where: short stacking energy: -88.823 Base-Backbone interact. energy: 1.610 local terms energy: -102.310043 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -312.708108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.708108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.708108 (E_RNA) where: Base-Base interactions energy: -217.477 where: short stacking energy: -88.003 Base-Backbone interact. energy: -1.049 local terms energy: -94.181540 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -26.074 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -295.733292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.733292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.733292 (E_RNA) where: Base-Base interactions energy: -196.735 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.006 local terms energy: -98.992216 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -21.620 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: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -270.605205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.605205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.611204 (E_RNA) where: Base-Base interactions energy: -188.730 where: short stacking energy: -65.775 Base-Backbone interact. energy: -0.341 local terms energy: -81.540102 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.006 (S_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: 89 Temperature: 1.100000 Total energy: -199.944885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.944885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.944885 (E_RNA) where: Base-Base interactions energy: -121.359 where: short stacking energy: -76.460 Base-Backbone interact. energy: -0.038 local terms energy: -78.547695 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -16.407 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: 89 Temperature: 1.150000 Total energy: -174.619919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.619919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.619919 (E_RNA) where: Base-Base interactions energy: -97.904 where: short stacking energy: -51.840 Base-Backbone interact. energy: -0.453 local terms energy: -76.262929 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -2.494 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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -190.605624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.605624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.605624 (E_RNA) where: Base-Base interactions energy: -108.086 where: short stacking energy: -58.650 Base-Backbone interact. energy: 0.016 local terms energy: -82.535337 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -12.897 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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -165.708323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.708323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.863523 (E_RNA) where: Base-Base interactions energy: -95.741 where: short stacking energy: -59.494 Base-Backbone interact. energy: -0.440 local terms energy: -69.683356 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.155 (S_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: 89 Temperature: 1.300000 Total energy: -154.645025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.645025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.703879 (E_RNA) where: Base-Base interactions energy: -80.171 where: short stacking energy: -39.511 Base-Backbone interact. energy: -0.333 local terms energy: -74.199731 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -157.105308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.105308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.107525 (E_RNA) where: Base-Base interactions energy: -80.988 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.071 local terms energy: -76.048447 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -327.482549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.482549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.542615 (E_RNA) where: Base-Base interactions energy: -230.901 where: short stacking energy: -91.619 Base-Backbone interact. energy: -1.164 local terms energy: -95.478138 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -306.892015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.892015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.892015 (E_RNA) where: Base-Base interactions energy: -203.252 where: short stacking energy: -93.871 Base-Backbone interact. energy: 0.343 local terms energy: -103.983079 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -21.607 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: 90 Temperature: 1.000000 Total energy: -281.746931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.746931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.068185 (E_RNA) where: Base-Base interactions energy: -195.368 where: short stacking energy: -76.357 Base-Backbone interact. energy: -0.252 local terms energy: -86.447783 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.321 (S_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: 90 Temperature: 1.050000 Total energy: -290.352980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.352980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.391251 (E_RNA) where: Base-Base interactions energy: -190.537 where: short stacking energy: -87.240 Base-Backbone interact. energy: -1.159 local terms energy: -98.694878 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.038 (S_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: 90 Temperature: 1.100000 Total energy: -227.524105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.524105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.524105 (E_RNA) where: Base-Base interactions energy: -150.039 where: short stacking energy: -72.867 Base-Backbone interact. energy: -0.183 local terms energy: -77.301325 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -12.667 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: 90 Temperature: 1.150000 Total energy: -169.557834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.557834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.576426 (E_RNA) where: Base-Base interactions energy: -91.435 where: short stacking energy: -50.631 Base-Backbone interact. energy: -0.105 local terms energy: -78.035782 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -190.686765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.686765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.686765 (E_RNA) where: Base-Base interactions energy: -117.412 where: short stacking energy: -47.106 Base-Backbone interact. energy: 0.053 local terms energy: -73.327039 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -165.859459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.859459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.137091 (E_RNA) where: Base-Base interactions energy: -93.435 where: short stacking energy: -51.613 Base-Backbone interact. energy: -0.174 local terms energy: -72.527992 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.278 (S_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: 90 Temperature: 1.300000 Total energy: -150.457400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.457400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.793085 (E_RNA) where: Base-Base interactions energy: -85.342 where: short stacking energy: -44.557 Base-Backbone interact. energy: -0.506 local terms energy: -64.945700 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -0.391 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -170.252418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.252418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.331207 (E_RNA) where: Base-Base interactions energy: -93.345 where: short stacking energy: -42.513 Base-Backbone interact. energy: -0.136 local terms energy: -76.850397 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -9.290 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -326.083618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.083618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.153476 (E_RNA) where: Base-Base interactions energy: -223.345 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.231 local terms energy: -102.577241 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.070 (S_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: 91 Temperature: 0.950000 Total energy: -294.481315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.481315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.509584 (E_RNA) where: Base-Base interactions energy: -194.237 where: short stacking energy: -73.440 Base-Backbone interact. energy: -0.720 local terms energy: -99.552426 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -312.021398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.021398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.113077 (E_RNA) where: Base-Base interactions energy: -218.338 where: short stacking energy: -77.306 Base-Backbone interact. energy: -0.522 local terms energy: -93.253182 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.092 (S_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: 91 Temperature: 1.050000 Total energy: -288.974701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.974701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.974701 (E_RNA) where: Base-Base interactions energy: -204.225 where: short stacking energy: -87.093 Base-Backbone interact. energy: -0.139 local terms energy: -84.611176 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -19.524 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: 91 Temperature: 1.100000 Total energy: -234.264081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.264081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.314733 (E_RNA) where: Base-Base interactions energy: -161.262 where: short stacking energy: -54.720 Base-Backbone interact. energy: -0.465 local terms energy: -72.587169 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -185.999293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.999293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.375579 (E_RNA) where: Base-Base interactions energy: -113.555 where: short stacking energy: -42.274 Base-Backbone interact. energy: -0.323 local terms energy: -72.497578 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.376 (S_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: 91 Temperature: 1.200000 Total energy: -166.209069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.209069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.249753 (E_RNA) where: Base-Base interactions energy: -92.162 where: short stacking energy: -44.934 Base-Backbone interact. energy: 2.021 local terms energy: -76.109316 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -148.921154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.921154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.062637 (E_RNA) where: Base-Base interactions energy: -82.861 where: short stacking energy: -31.753 Base-Backbone interact. energy: -0.518 local terms energy: -65.684226 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -155.376476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.376476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.895166 (E_RNA) where: Base-Base interactions energy: -85.429 where: short stacking energy: -47.998 Base-Backbone interact. energy: -0.107 local terms energy: -70.359167 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -151.032715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.032715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.234029 (E_RNA) where: Base-Base interactions energy: -78.550 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.262 local terms energy: -72.421433 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -328.285720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.285720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.293807 (E_RNA) where: Base-Base interactions energy: -231.957 where: short stacking energy: -92.333 Base-Backbone interact. energy: -0.827 local terms energy: -95.509158 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.008 (S_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: 92 Temperature: 0.950000 Total energy: -286.220860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.220860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.220860 (E_RNA) where: Base-Base interactions energy: -189.745 where: short stacking energy: -83.161 Base-Backbone interact. energy: -0.422 local terms energy: -96.053948 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -315.283930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.283930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.283930 (E_RNA) where: Base-Base interactions energy: -218.248 where: short stacking energy: -90.300 Base-Backbone interact. energy: -0.997 local terms energy: -96.038640 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -25.074 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: 92 Temperature: 1.050000 Total energy: -280.135646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.135646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.381526 (E_RNA) where: Base-Base interactions energy: -191.867 where: short stacking energy: -84.202 Base-Backbone interact. energy: -0.591 local terms energy: -87.924104 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -185.501542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.501542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.501542 (E_RNA) where: Base-Base interactions energy: -109.447 where: short stacking energy: -62.436 Base-Backbone interact. energy: -0.768 local terms energy: -75.286518 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -10.128 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: 92 Temperature: 1.150000 Total energy: -179.260902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.260902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.412501 (E_RNA) where: Base-Base interactions energy: -107.935 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.202 local terms energy: -71.275310 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -173.185332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.185332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.456759 (E_RNA) where: Base-Base interactions energy: -103.499 where: short stacking energy: -53.796 Base-Backbone interact. energy: -0.591 local terms energy: -69.366656 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -170.632302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.632302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.650708 (E_RNA) where: Base-Base interactions energy: -97.831 where: short stacking energy: -55.672 Base-Backbone interact. energy: -0.170 local terms energy: -72.649212 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.018 (S_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: 92 Temperature: 1.300000 Total energy: -176.210424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.210424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.210424 (E_RNA) where: Base-Base interactions energy: -107.433 where: short stacking energy: -59.026 Base-Backbone interact. energy: -0.842 local terms energy: -67.935927 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -3.656 tors. eta vs tors. theta energy: -14.278 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -155.878587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.878587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.958847 (E_RNA) where: Base-Base interactions energy: -84.482 where: short stacking energy: -44.796 Base-Backbone interact. energy: -0.239 local terms energy: -71.238711 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -325.914758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.914758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.914758 (E_RNA) where: Base-Base interactions energy: -223.733 where: short stacking energy: -81.682 Base-Backbone interact. energy: 1.515 local terms energy: -103.696321 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -317.900274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.900274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.923906 (E_RNA) where: Base-Base interactions energy: -219.826 where: short stacking energy: -88.822 Base-Backbone interact. energy: 1.995 local terms energy: -100.092681 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -292.358819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.358819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.358819 (E_RNA) where: Base-Base interactions energy: -198.547 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.955 local terms energy: -92.856734 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -18.625 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: 93 Temperature: 1.050000 Total energy: -285.951408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.951408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.954548 (E_RNA) where: Base-Base interactions energy: -200.702 where: short stacking energy: -71.994 Base-Backbone interact. energy: 1.005 local terms energy: -86.257776 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -193.334183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.334183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.500333 (E_RNA) where: Base-Base interactions energy: -104.348 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.032 local terms energy: -89.120433 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.166 (S_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: 93 Temperature: 1.150000 Total energy: -209.863679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.863679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.916084 (E_RNA) where: Base-Base interactions energy: -136.154 where: short stacking energy: -50.401 Base-Backbone interact. energy: -0.233 local terms energy: -73.529739 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -172.408882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.408882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.408882 (E_RNA) where: Base-Base interactions energy: -100.661 where: short stacking energy: -47.832 Base-Backbone interact. energy: -0.520 local terms energy: -71.227124 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -4.296 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -173.698853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.698853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.755611 (E_RNA) where: Base-Base interactions energy: -94.783 where: short stacking energy: -54.270 Base-Backbone interact. energy: -0.043 local terms energy: -78.930093 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -181.761992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.761992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.285379 (E_RNA) where: Base-Base interactions energy: -100.789 where: short stacking energy: -54.655 Base-Backbone interact. energy: -1.093 local terms energy: -80.403592 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.523 (S_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: 93 Temperature: 1.350000 Total energy: -151.657308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.657308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.683416 (E_RNA) where: Base-Base interactions energy: -81.385 where: short stacking energy: -40.489 Base-Backbone interact. energy: -0.113 local terms energy: -70.184789 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -328.957422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.957422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.110457 (E_RNA) where: Base-Base interactions energy: -227.612 where: short stacking energy: -88.510 Base-Backbone interact. energy: -0.410 local terms energy: -101.088118 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -311.190061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.190061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.254971 (E_RNA) where: Base-Base interactions energy: -216.623 where: short stacking energy: -83.237 Base-Backbone interact. energy: 0.444 local terms energy: -95.075832 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -290.525100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.525100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.525100 (E_RNA) where: Base-Base interactions energy: -200.611 where: short stacking energy: -68.604 Base-Backbone interact. energy: -1.051 local terms energy: -88.863039 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -20.725 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: 94 Temperature: 1.050000 Total energy: -291.482675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.482675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.494365 (E_RNA) where: Base-Base interactions energy: -205.368 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.886 local terms energy: -85.240432 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.012 (S_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: 94 Temperature: 1.100000 Total energy: -207.174910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.174910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.191519 (E_RNA) where: Base-Base interactions energy: -134.836 where: short stacking energy: -48.784 Base-Backbone interact. energy: 0.494 local terms energy: -72.850469 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.017 (S_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: 94 Temperature: 1.150000 Total energy: -195.271673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.271673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.614756 (E_RNA) where: Base-Base interactions energy: -116.476 where: short stacking energy: -46.787 Base-Backbone interact. energy: -0.200 local terms energy: -78.938109 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.343 (S_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: 94 Temperature: 1.200000 Total energy: -165.908541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.908541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.295318 (E_RNA) where: Base-Base interactions energy: -89.982 where: short stacking energy: -48.732 Base-Backbone interact. energy: 0.567 local terms energy: -76.881010 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -164.424577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.424577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.714485 (E_RNA) where: Base-Base interactions energy: -93.279 where: short stacking energy: -54.992 Base-Backbone interact. energy: -0.331 local terms energy: -71.104872 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -160.128070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.128070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.209510 (E_RNA) where: Base-Base interactions energy: -85.750 where: short stacking energy: -53.041 Base-Backbone interact. energy: 1.095 local terms energy: -75.554641 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -152.949858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.949858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.069564 (E_RNA) where: Base-Base interactions energy: -85.348 where: short stacking energy: -56.831 Base-Backbone interact. energy: -0.698 local terms energy: -67.024046 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -323.750254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.750254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.750254 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -85.199 Base-Backbone interact. energy: -0.426 local terms energy: -101.421397 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -319.666126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.666126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.666126 (E_RNA) where: Base-Base interactions energy: -227.408 where: short stacking energy: -84.690 Base-Backbone interact. energy: -0.454 local terms energy: -91.803437 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -19.170 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -296.049712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.049712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.049908 (E_RNA) where: Base-Base interactions energy: -203.896 where: short stacking energy: -72.997 Base-Backbone interact. energy: -0.449 local terms energy: -91.704886 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -18.435 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: 95 Temperature: 1.050000 Total energy: -280.963247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.963247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.067275 (E_RNA) where: Base-Base interactions energy: -192.273 where: short stacking energy: -64.425 Base-Backbone interact. energy: -0.589 local terms energy: -88.205243 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 0.104 (S_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: 95 Temperature: 1.100000 Total energy: -179.709018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.709018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.732787 (E_RNA) where: Base-Base interactions energy: -107.624 where: short stacking energy: -55.695 Base-Backbone interact. energy: -1.348 local terms energy: -70.760809 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -198.978810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.978810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.011909 (E_RNA) where: Base-Base interactions energy: -110.284 where: short stacking energy: -60.162 Base-Backbone interact. energy: -0.312 local terms energy: -88.415584 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.033 (S_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: -185.226982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.226982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.314541 (E_RNA) where: Base-Base interactions energy: -115.557 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.211 local terms energy: -69.546778 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -173.822970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.822970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.244089 (E_RNA) where: Base-Base interactions energy: -99.301 where: short stacking energy: -53.772 Base-Backbone interact. energy: 0.104 local terms energy: -75.047907 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -163.490264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.490264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.507107 (E_RNA) where: Base-Base interactions energy: -97.099 where: short stacking energy: -46.066 Base-Backbone interact. energy: -0.444 local terms energy: -65.963751 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -148.243423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.243423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.243423 (E_RNA) where: Base-Base interactions energy: -80.318 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.343 local terms energy: -67.583337 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -4.477 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: 96 Temperature: 0.900000 Total energy: -328.406577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.406577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.604431 (E_RNA) where: Base-Base interactions energy: -228.639 where: short stacking energy: -79.365 Base-Backbone interact. energy: -0.265 local terms energy: -99.700449 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -326.131470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.131470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.131686 (E_RNA) where: Base-Base interactions energy: -226.024 where: short stacking energy: -84.416 Base-Backbone interact. energy: -0.516 local terms energy: -99.590880 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -21.562 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: 96 Temperature: 1.000000 Total energy: -290.008604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.008604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.031482 (E_RNA) where: Base-Base interactions energy: -196.656 where: short stacking energy: -84.415 Base-Backbone interact. energy: -0.308 local terms energy: -93.067770 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.023 (S_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: 96 Temperature: 1.050000 Total energy: -281.842894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.842894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.938314 (E_RNA) where: Base-Base interactions energy: -202.282 where: short stacking energy: -79.172 Base-Backbone interact. energy: 1.913 local terms energy: -81.568629 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.095 (S_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: 96 Temperature: 1.100000 Total energy: -196.478434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.478434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.517675 (E_RNA) where: Base-Base interactions energy: -117.213 where: short stacking energy: -45.807 Base-Backbone interact. energy: 3.312 local terms energy: -82.616415 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -214.893350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.893350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.897844 (E_RNA) where: Base-Base interactions energy: -132.166 where: short stacking energy: -74.524 Base-Backbone interact. energy: -0.120 local terms energy: -82.611255 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.004 (S_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: -189.815395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.815395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.975895 (E_RNA) where: Base-Base interactions energy: -103.215 where: short stacking energy: -56.765 Base-Backbone interact. energy: 2.764 local terms energy: -89.525399 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.160 (S_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: 96 Temperature: 1.250000 Total energy: -163.196075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.196075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.202935 (E_RNA) where: Base-Base interactions energy: -90.703 where: short stacking energy: -50.156 Base-Backbone interact. energy: -0.299 local terms energy: -72.201840 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -160.619198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.619198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.068876 (E_RNA) where: Base-Base interactions energy: -87.825 where: short stacking energy: -42.321 Base-Backbone interact. energy: -0.185 local terms energy: -73.058990 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -151.273871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.273871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.287270 (E_RNA) where: Base-Base interactions energy: -83.771 where: short stacking energy: -41.530 Base-Backbone interact. energy: -0.067 local terms energy: -67.448928 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -322.957959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.957959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.014267 (E_RNA) where: Base-Base interactions energy: -218.501 where: short stacking energy: -78.132 Base-Backbone interact. energy: -0.603 local terms energy: -103.910861 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.056 (S_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: 97 Temperature: 0.950000 Total energy: -293.582098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.582098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.600757 (E_RNA) where: Base-Base interactions energy: -183.829 where: short stacking energy: -86.605 Base-Backbone interact. energy: -2.256 local terms energy: -107.515687 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -317.659253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.659253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.828738 (E_RNA) where: Base-Base interactions energy: -225.813 where: short stacking energy: -95.665 Base-Backbone interact. energy: -1.123 local terms energy: -90.892839 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.169 (S_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: 97 Temperature: 1.050000 Total energy: -264.975567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.975567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.086315 (E_RNA) where: Base-Base interactions energy: -186.608 where: short stacking energy: -81.674 Base-Backbone interact. energy: 0.060 local terms energy: -78.537502 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.111 (S_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: 97 Temperature: 1.100000 Total energy: -249.803517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.803517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.988318 (E_RNA) where: Base-Base interactions energy: -164.884 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.479 local terms energy: -84.624836 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.185 (S_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: 97 Temperature: 1.150000 Total energy: -184.274222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.274222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.274222 (E_RNA) where: Base-Base interactions energy: -90.548 where: short stacking energy: -52.821 Base-Backbone interact. energy: -0.379 local terms energy: -93.347526 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -11.973 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -173.979310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.979310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.994597 (E_RNA) where: Base-Base interactions energy: -92.623 where: short stacking energy: -53.495 Base-Backbone interact. energy: 0.167 local terms energy: -81.538263 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.015 (S_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: 97 Temperature: 1.250000 Total energy: -171.912313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.912313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.919609 (E_RNA) where: Base-Base interactions energy: -93.366 where: short stacking energy: -58.157 Base-Backbone interact. energy: -0.557 local terms energy: -77.997045 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -153.610147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.610147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.725368 (E_RNA) where: Base-Base interactions energy: -87.268 where: short stacking energy: -46.039 Base-Backbone interact. energy: -0.354 local terms energy: -66.104281 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -147.752537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.752537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.752537 (E_RNA) where: Base-Base interactions energy: -75.472 where: short stacking energy: -35.930 Base-Backbone interact. energy: -0.195 local terms energy: -72.085538 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -2.235 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: 98 Temperature: 0.900000 Total energy: -325.696196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.696196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.757976 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -86.443 Base-Backbone interact. energy: 0.501 local terms energy: -99.718439 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.062 (S_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: 98 Temperature: 0.950000 Total energy: -297.490884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.490884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.490884 (E_RNA) where: Base-Base interactions energy: -188.707 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.231 local terms energy: -108.553427 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -318.116913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.116913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.202452 (E_RNA) where: Base-Base interactions energy: -219.388 where: short stacking energy: -84.292 Base-Backbone interact. energy: -1.058 local terms energy: -97.756721 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.086 (S_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: 98 Temperature: 1.050000 Total energy: -282.742608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.742608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.742608 (E_RNA) where: Base-Base interactions energy: -192.624 where: short stacking energy: -68.177 Base-Backbone interact. energy: -0.136 local terms energy: -89.982573 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -15.734 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -230.861286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.861286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.908361 (E_RNA) where: Base-Base interactions energy: -137.591 where: short stacking energy: -59.808 Base-Backbone interact. energy: -0.218 local terms energy: -93.099267 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.047 (S_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: 98 Temperature: 1.150000 Total energy: -181.799236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.799236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892704 (E_RNA) where: Base-Base interactions energy: -98.148 where: short stacking energy: -56.489 Base-Backbone interact. energy: -0.306 local terms energy: -83.439273 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -169.147216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.147216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.147216 (E_RNA) where: Base-Base interactions energy: -93.723 where: short stacking energy: -51.806 Base-Backbone interact. energy: -0.266 local terms energy: -75.158446 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -9.125 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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -167.997354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.997354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.054516 (E_RNA) where: Base-Base interactions energy: -89.364 where: short stacking energy: -49.193 Base-Backbone interact. energy: -0.138 local terms energy: -78.553238 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -160.359009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.359009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.362107 (E_RNA) where: Base-Base interactions energy: -81.805 where: short stacking energy: -43.702 Base-Backbone interact. energy: 0.049 local terms energy: -78.606126 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -158.757278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.757278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.809462 (E_RNA) where: Base-Base interactions energy: -87.440 where: short stacking energy: -42.276 Base-Backbone interact. energy: -1.206 local terms energy: -70.163337 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -321.711546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.711546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.811352 (E_RNA) where: Base-Base interactions energy: -231.038 where: short stacking energy: -82.765 Base-Backbone interact. energy: -0.541 local terms energy: -90.232083 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -320.451241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.451241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.460043 (E_RNA) where: Base-Base interactions energy: -221.036 where: short stacking energy: -86.675 Base-Backbone interact. energy: 0.217 local terms energy: -99.640983 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.009 (S_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: 99 Temperature: 1.000000 Total energy: -283.857415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.857415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.044993 (E_RNA) where: Base-Base interactions energy: -183.599 where: short stacking energy: -79.753 Base-Backbone interact. energy: -0.989 local terms energy: -99.456583 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.188 (S_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: 99 Temperature: 1.050000 Total energy: -288.924513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.924513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.924513 (E_RNA) where: Base-Base interactions energy: -198.174 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.381 local terms energy: -90.369207 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -25.543 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: 99 Temperature: 1.100000 Total energy: -188.847568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.847568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.847568 (E_RNA) where: Base-Base interactions energy: -115.788 where: short stacking energy: -46.063 Base-Backbone interact. energy: 0.669 local terms energy: -73.728456 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -2.713 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: 99 Temperature: 1.150000 Total energy: -189.457392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.457392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.671373 (E_RNA) where: Base-Base interactions energy: -99.308 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.567 local terms energy: -89.796112 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.214 (S_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: 99 Temperature: 1.200000 Total energy: -184.064908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.064908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.308345 (E_RNA) where: Base-Base interactions energy: -105.615 where: short stacking energy: -51.350 Base-Backbone interact. energy: -0.238 local terms energy: -78.455838 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -11.204 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -159.128560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.128560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.128560 (E_RNA) where: Base-Base interactions energy: -91.094 where: short stacking energy: -47.877 Base-Backbone interact. energy: -0.145 local terms energy: -67.889413 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -174.085555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.085555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.631238 (E_RNA) where: Base-Base interactions energy: -109.152 where: short stacking energy: -49.759 Base-Backbone interact. energy: -0.585 local terms energy: -64.894413 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -149.453924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.453924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.505256 (E_RNA) where: Base-Base interactions energy: -86.639 where: short stacking energy: -43.881 Base-Backbone interact. energy: 2.142 local terms energy: -65.008559 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -332.883941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.883941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.883941 (E_RNA) where: Base-Base interactions energy: -232.902 where: short stacking energy: -93.293 Base-Backbone interact. energy: 0.002 local terms energy: -99.983939 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -313.208420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.208420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.286226 (E_RNA) where: Base-Base interactions energy: -212.109 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.402 local terms energy: -100.775799 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -290.096197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.096197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.141199 (E_RNA) where: Base-Base interactions energy: -191.984 where: short stacking energy: -71.529 Base-Backbone interact. energy: -0.654 local terms energy: -97.503318 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -279.775383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.775383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.277989 (E_RNA) where: Base-Base interactions energy: -187.818 where: short stacking energy: -79.780 Base-Backbone interact. energy: 0.447 local terms energy: -92.907766 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.503 (S_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: -198.840735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.840735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.840735 (E_RNA) where: Base-Base interactions energy: -115.801 where: short stacking energy: -74.048 Base-Backbone interact. energy: 0.391 local terms energy: -83.430263 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -14.593 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: 100 Temperature: 1.150000 Total energy: -175.207165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.207165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.233535 (E_RNA) where: Base-Base interactions energy: -102.754 where: short stacking energy: -62.038 Base-Backbone interact. energy: -0.218 local terms energy: -72.260763 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.026 (S_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: -169.110920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.110920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.110920 (E_RNA) where: Base-Base interactions energy: -104.248 where: short stacking energy: -56.711 Base-Backbone interact. energy: 3.620 local terms energy: -68.482569 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -9.301 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: 100 Temperature: 1.250000 Total energy: -151.748006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.748006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.772422 (E_RNA) where: Base-Base interactions energy: -78.694 where: short stacking energy: -39.378 Base-Backbone interact. energy: -0.333 local terms energy: -72.745747 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -152.205504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.205504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.305989 (E_RNA) where: Base-Base interactions energy: -74.510 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.200 local terms energy: -77.596252 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -153.240303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.240303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.270424 (E_RNA) where: Base-Base interactions energy: -82.410 where: short stacking energy: -42.219 Base-Backbone interact. energy: 4.043 local terms energy: -74.903777 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -328.597429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.597429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.597429 (E_RNA) where: Base-Base interactions energy: -229.439 where: short stacking energy: -98.562 Base-Backbone interact. energy: 1.353 local terms energy: -100.511912 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -25.975 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: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -325.557241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.557241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.583907 (E_RNA) where: Base-Base interactions energy: -232.962 where: short stacking energy: -83.984 Base-Backbone interact. energy: 1.193 local terms energy: -93.814763 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -301.824645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.824645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.874208 (E_RNA) where: Base-Base interactions energy: -204.640 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.345 local terms energy: -96.889223 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -278.425741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.425741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.491853 (E_RNA) where: Base-Base interactions energy: -180.948 where: short stacking energy: -86.151 Base-Backbone interact. energy: -0.060 local terms energy: -97.484390 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.066 (S_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: -193.616142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.616142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.616142 (E_RNA) where: Base-Base interactions energy: -111.193 where: short stacking energy: -72.092 Base-Backbone interact. energy: -0.210 local terms energy: -82.213000 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -16.058 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: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -238.710895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.710895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.839440 (E_RNA) where: Base-Base interactions energy: -146.273 where: short stacking energy: -57.556 Base-Backbone interact. energy: -0.513 local terms energy: -92.053182 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -167.146598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.146598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.146598 (E_RNA) where: Base-Base interactions energy: -90.810 where: short stacking energy: -51.911 Base-Backbone interact. energy: -0.137 local terms energy: -76.199681 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -8.536 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: 101 Temperature: 1.250000 Total energy: -175.158999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.158999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.158999 (E_RNA) where: Base-Base interactions energy: -87.196 where: short stacking energy: -49.841 Base-Backbone interact. energy: -0.313 local terms energy: -87.650147 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -9.359 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: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -148.818164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.818164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.839659 (E_RNA) where: Base-Base interactions energy: -79.884 where: short stacking energy: -44.907 Base-Backbone interact. energy: -0.297 local terms energy: -68.659080 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -154.970073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.970073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.970073 (E_RNA) where: Base-Base interactions energy: -79.608 where: short stacking energy: -37.114 Base-Backbone interact. energy: 2.284 local terms energy: -77.646395 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -6.413 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: 102 Temperature: 0.900000 Total energy: -326.432961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.432961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.646195 (E_RNA) where: Base-Base interactions energy: -219.881 where: short stacking energy: -82.956 Base-Backbone interact. energy: -1.906 local terms energy: -104.858846 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -317.978605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.978605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.060957 (E_RNA) where: Base-Base interactions energy: -217.072 where: short stacking energy: -95.350 Base-Backbone interact. energy: -0.746 local terms energy: -100.242815 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.082 (S_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: 102 Temperature: 1.000000 Total energy: -307.121940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.121940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.121940 (E_RNA) where: Base-Base interactions energy: -204.238 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.700 local terms energy: -102.183872 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -27.256 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: 102 Temperature: 1.050000 Total energy: -286.970899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.970899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.036182 (E_RNA) where: Base-Base interactions energy: -192.801 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.254 local terms energy: -93.981201 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -250.852035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.852035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.857334 (E_RNA) where: Base-Base interactions energy: -164.382 where: short stacking energy: -71.422 Base-Backbone interact. energy: 0.153 local terms energy: -86.628018 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -184.157456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.157456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.210756 (E_RNA) where: Base-Base interactions energy: -111.182 where: short stacking energy: -68.866 Base-Backbone interact. energy: -0.139 local terms energy: -72.889351 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -176.865792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.865792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.987940 (E_RNA) where: Base-Base interactions energy: -100.718 where: short stacking energy: -53.508 Base-Backbone interact. energy: -0.548 local terms energy: -75.722311 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -9.983 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -166.799091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.799091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.888816 (E_RNA) where: Base-Base interactions energy: -103.286 where: short stacking energy: -43.277 Base-Backbone interact. energy: -0.704 local terms energy: -62.898764 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.090 (S_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: 102 Temperature: 1.300000 Total energy: -167.236602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.236602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.236602 (E_RNA) where: Base-Base interactions energy: -90.046 where: short stacking energy: -44.511 Base-Backbone interact. energy: 0.294 local terms energy: -77.483805 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -10.975 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: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -141.524108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.524108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.606948 (E_RNA) where: Base-Base interactions energy: -79.341 where: short stacking energy: -42.908 Base-Backbone interact. energy: 0.491 local terms energy: -62.757406 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -332.618666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.618666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.638296 (E_RNA) where: Base-Base interactions energy: -237.000 where: short stacking energy: -85.539 Base-Backbone interact. energy: -0.504 local terms energy: -95.135208 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -315.027957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.027957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.320923 (E_RNA) where: Base-Base interactions energy: -216.792 where: short stacking energy: -96.335 Base-Backbone interact. energy: 0.243 local terms energy: -98.771905 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.293 (S_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: 103 Temperature: 1.000000 Total energy: -289.983924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.983924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.007752 (E_RNA) where: Base-Base interactions energy: -190.658 where: short stacking energy: -75.572 Base-Backbone interact. energy: -0.574 local terms energy: -98.775118 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -264.469895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.469895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.525492 (E_RNA) where: Base-Base interactions energy: -180.754 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.295 local terms energy: -83.476204 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -281.412995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.412995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.546289 (E_RNA) where: Base-Base interactions energy: -189.720 where: short stacking energy: -62.665 Base-Backbone interact. energy: -1.041 local terms energy: -90.784970 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -197.405443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.405443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.492582 (E_RNA) where: Base-Base interactions energy: -107.318 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.489 local terms energy: -89.684992 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -171.566312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.566312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.828050 (E_RNA) where: Base-Base interactions energy: -97.911 where: short stacking energy: -60.049 Base-Backbone interact. energy: 0.080 local terms energy: -73.997676 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.262 (S_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: 103 Temperature: 1.250000 Total energy: -157.818836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.818836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.843364 (E_RNA) where: Base-Base interactions energy: -84.506 where: short stacking energy: -44.185 Base-Backbone interact. energy: 0.840 local terms energy: -74.177275 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -159.369279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.369279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.397439 (E_RNA) where: Base-Base interactions energy: -91.543 where: short stacking energy: -43.573 Base-Backbone interact. energy: -0.421 local terms energy: -67.432772 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -1.664 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -135.215337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.215337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.215337 (E_RNA) where: Base-Base interactions energy: -72.918 where: short stacking energy: -36.031 Base-Backbone interact. energy: 0.203 local terms energy: -62.500399 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: 1.041 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: 104 Temperature: 0.900000 Total energy: -317.698675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.698675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.762449 (E_RNA) where: Base-Base interactions energy: -222.936 where: short stacking energy: -85.450 Base-Backbone interact. energy: -0.163 local terms energy: -94.663944 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -323.620428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.620428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.907807 (E_RNA) where: Base-Base interactions energy: -224.963 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.433 local terms energy: -98.510913 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -272.042306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.042306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.079005 (E_RNA) where: Base-Base interactions energy: -179.490 where: short stacking energy: -71.613 Base-Backbone interact. energy: -0.242 local terms energy: -92.346536 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.037 (S_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: 104 Temperature: 1.050000 Total energy: -297.176137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.176137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.180771 (E_RNA) where: Base-Base interactions energy: -206.482 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.623 local terms energy: -90.075832 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -215.778126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.778126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.794102 (E_RNA) where: Base-Base interactions energy: -128.394 where: short stacking energy: -63.558 Base-Backbone interact. energy: 2.222 local terms energy: -89.621537 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -286.581953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.581953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.581953 (E_RNA) where: Base-Base interactions energy: -201.157 where: short stacking energy: -66.787 Base-Backbone interact. energy: -0.444 local terms energy: -84.980910 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -175.988831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.988831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.006306 (E_RNA) where: Base-Base interactions energy: -97.220 where: short stacking energy: -53.318 Base-Backbone interact. energy: -0.154 local terms energy: -78.631558 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.017 (S_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: 104 Temperature: 1.250000 Total energy: -157.800708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.800708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.944256 (E_RNA) where: Base-Base interactions energy: -87.943 where: short stacking energy: -48.968 Base-Backbone interact. energy: -0.785 local terms energy: -69.215533 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -149.600407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.600407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.894852 (E_RNA) where: Base-Base interactions energy: -74.020 where: short stacking energy: -40.119 Base-Backbone interact. energy: -0.459 local terms energy: -75.415712 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -159.071638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.071638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.071638 (E_RNA) where: Base-Base interactions energy: -99.837 where: short stacking energy: -51.827 Base-Backbone interact. energy: 0.408 local terms energy: -59.642508 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -10.310 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: 105 Temperature: 0.900000 Total energy: -331.184061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.184061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.258325 (E_RNA) where: Base-Base interactions energy: -233.786 where: short stacking energy: -80.648 Base-Backbone interact. energy: 0.705 local terms energy: -98.177179 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -321.271247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.271247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.329408 (E_RNA) where: Base-Base interactions energy: -224.947 where: short stacking energy: -84.668 Base-Backbone interact. energy: -0.334 local terms energy: -96.048775 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -269.988174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.988174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.010568 (E_RNA) where: Base-Base interactions energy: -185.661 where: short stacking energy: -81.020 Base-Backbone interact. energy: -0.359 local terms energy: -83.991301 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -231.896187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.896187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.256461 (E_RNA) where: Base-Base interactions energy: -142.712 where: short stacking energy: -73.290 Base-Backbone interact. energy: 0.028 local terms energy: -89.572598 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -287.051795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.051795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.423445 (E_RNA) where: Base-Base interactions energy: -199.773 where: short stacking energy: -68.042 Base-Backbone interact. energy: 2.696 local terms energy: -90.346415 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -279.487042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.487042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.543193 (E_RNA) where: Base-Base interactions energy: -191.692 where: short stacking energy: -71.417 Base-Backbone interact. energy: 2.007 local terms energy: -89.858175 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.056 (S_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: 105 Temperature: 1.200000 Total energy: -170.561268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.561268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.571866 (E_RNA) where: Base-Base interactions energy: -96.027 where: short stacking energy: -52.610 Base-Backbone interact. energy: -0.118 local terms energy: -74.426838 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -176.754241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.754241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.796156 (E_RNA) where: Base-Base interactions energy: -103.235 where: short stacking energy: -64.140 Base-Backbone interact. energy: 0.902 local terms energy: -74.463326 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -1.196 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -165.752288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.752288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.869283 (E_RNA) where: Base-Base interactions energy: -96.286 where: short stacking energy: -46.247 Base-Backbone interact. energy: 1.532 local terms energy: -71.115390 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -162.898151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.898151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.923222 (E_RNA) where: Base-Base interactions energy: -89.822 where: short stacking energy: -41.426 Base-Backbone interact. energy: 0.483 local terms energy: -73.584864 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -330.875591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.875591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.875591 (E_RNA) where: Base-Base interactions energy: -230.407 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.378 local terms energy: -100.090559 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -26.009 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -328.394165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.394165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.394165 (E_RNA) where: Base-Base interactions energy: -228.425 where: short stacking energy: -91.923 Base-Backbone interact. energy: 0.140 local terms energy: -100.109121 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -263.015714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.015714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.015714 (E_RNA) where: Base-Base interactions energy: -172.480 where: short stacking energy: -74.575 Base-Backbone interact. energy: -0.092 local terms energy: -90.443969 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -17.888 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: 106 Temperature: 1.050000 Total energy: -233.882674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.882674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.882674 (E_RNA) where: Base-Base interactions energy: -157.125 where: short stacking energy: -69.422 Base-Backbone interact. energy: 0.592 local terms energy: -77.350110 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -278.196814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.196814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.412570 (E_RNA) where: Base-Base interactions energy: -191.398 where: short stacking energy: -66.010 Base-Backbone interact. energy: -1.084 local terms energy: -85.930195 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -258.284524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.284524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.285789 (E_RNA) where: Base-Base interactions energy: -167.390 where: short stacking energy: -67.684 Base-Backbone interact. energy: -2.233 local terms energy: -88.663054 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -179.489469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.489469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.533445 (E_RNA) where: Base-Base interactions energy: -105.107 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.316 local terms energy: -74.110120 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.044 (S_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: 106 Temperature: 1.250000 Total energy: -162.083198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.083198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.083198 (E_RNA) where: Base-Base interactions energy: -93.262 where: short stacking energy: -54.639 Base-Backbone interact. energy: 1.956 local terms energy: -70.777511 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -10.041 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -161.206605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.206605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.206605 (E_RNA) where: Base-Base interactions energy: -90.951 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.224 local terms energy: -70.031637 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -6.446 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: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -153.384302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.384302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.620734 (E_RNA) where: Base-Base interactions energy: -84.141 where: short stacking energy: -45.468 Base-Backbone interact. energy: -0.449 local terms energy: -69.030329 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -324.475009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.475009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.495242 (E_RNA) where: Base-Base interactions energy: -229.779 where: short stacking energy: -80.509 Base-Backbone interact. energy: -0.789 local terms energy: -93.927094 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -323.154955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.154955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.321729 (E_RNA) where: Base-Base interactions energy: -218.906 where: short stacking energy: -80.534 Base-Backbone interact. energy: 0.833 local terms energy: -105.249340 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -273.996053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.996053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.358009 (E_RNA) where: Base-Base interactions energy: -187.829 where: short stacking energy: -83.913 Base-Backbone interact. energy: -0.074 local terms energy: -86.454509 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.362 (S_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: 107 Temperature: 1.050000 Total energy: -298.501288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.501288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.501288 (E_RNA) where: Base-Base interactions energy: -209.646 where: short stacking energy: -68.821 Base-Backbone interact. energy: -0.773 local terms energy: -88.082306 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -231.242019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.242019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.242019 (E_RNA) where: Base-Base interactions energy: -152.298 where: short stacking energy: -77.286 Base-Backbone interact. energy: 0.484 local terms energy: -79.427508 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -17.240 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -274.050622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.050622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.088169 (E_RNA) where: Base-Base interactions energy: -179.603 where: short stacking energy: -72.167 Base-Backbone interact. energy: -0.272 local terms energy: -94.213054 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -182.098906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.098906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.118252 (E_RNA) where: Base-Base interactions energy: -103.678 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.114 local terms energy: -78.326570 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -166.048526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.048526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.097485 (E_RNA) where: Base-Base interactions energy: -89.388 where: short stacking energy: -44.558 Base-Backbone interact. energy: -0.380 local terms energy: -76.330438 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.049 (S_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: 107 Temperature: 1.300000 Total energy: -156.933835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.933835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.027947 (E_RNA) where: Base-Base interactions energy: -80.266 where: short stacking energy: -37.967 Base-Backbone interact. energy: -0.264 local terms energy: -76.498879 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.094 (S_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: 107 Temperature: 1.350000 Total energy: -161.869204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.869204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.905877 (E_RNA) where: Base-Base interactions energy: -84.588 where: short stacking energy: -42.846 Base-Backbone interact. energy: -0.396 local terms energy: -76.921775 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -324.057396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.057396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.057396 (E_RNA) where: Base-Base interactions energy: -219.168 where: short stacking energy: -91.754 Base-Backbone interact. energy: -0.559 local terms energy: -104.330197 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -314.928873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.928873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.970322 (E_RNA) where: Base-Base interactions energy: -223.822 where: short stacking energy: -84.783 Base-Backbone interact. energy: 2.687 local terms energy: -93.835354 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.041 (S_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: -301.559709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.559709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.573077 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -62.848 Base-Backbone interact. energy: -0.276 local terms energy: -92.364341 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -269.499105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.499105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.640326 (E_RNA) where: Base-Base interactions energy: -181.748 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.738 local terms energy: -87.154627 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -279.314884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.314884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.622255 (E_RNA) where: Base-Base interactions energy: -183.398 where: short stacking energy: -85.603 Base-Backbone interact. energy: -0.851 local terms energy: -95.372790 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -202.259353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.259353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.259353 (E_RNA) where: Base-Base interactions energy: -134.772 where: short stacking energy: -56.615 Base-Backbone interact. energy: -0.430 local terms energy: -67.056635 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -13.423 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: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -177.773640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.773640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.845284 (E_RNA) where: Base-Base interactions energy: -97.538 where: short stacking energy: -56.622 Base-Backbone interact. energy: -0.801 local terms energy: -79.507011 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -158.608054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.608054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.791947 (E_RNA) where: Base-Base interactions energy: -83.905 where: short stacking energy: -48.238 Base-Backbone interact. energy: -0.100 local terms energy: -74.787649 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -158.049056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.049056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.168858 (E_RNA) where: Base-Base interactions energy: -94.994 where: short stacking energy: -43.260 Base-Backbone interact. energy: -0.272 local terms energy: -62.903453 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.120 (S_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: 108 Temperature: 1.350000 Total energy: -155.696121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.696121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.790252 (E_RNA) where: Base-Base interactions energy: -86.312 where: short stacking energy: -41.412 Base-Backbone interact. energy: 0.032 local terms energy: -69.509676 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -326.875219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.875219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.875219 (E_RNA) where: Base-Base interactions energy: -225.758 where: short stacking energy: -93.589 Base-Backbone interact. energy: -0.834 local terms energy: -100.283975 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -328.584444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.584444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.584444 (E_RNA) where: Base-Base interactions energy: -233.053 where: short stacking energy: -82.615 Base-Backbone interact. energy: -1.118 local terms energy: -94.412860 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -23.769 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -308.539028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.539028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.919358 (E_RNA) where: Base-Base interactions energy: -221.195 where: short stacking energy: -73.883 Base-Backbone interact. energy: -0.558 local terms energy: -87.166247 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -283.405453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.405453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.433482 (E_RNA) where: Base-Base interactions energy: -183.190 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.403 local terms energy: -99.840233 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -258.673099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.673099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.685104 (E_RNA) where: Base-Base interactions energy: -174.869 where: short stacking energy: -66.322 Base-Backbone interact. energy: -0.317 local terms energy: -83.499946 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.012 (S_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: 109 Temperature: 1.150000 Total energy: -184.325049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.325049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.484267 (E_RNA) where: Base-Base interactions energy: -101.335 where: short stacking energy: -53.925 Base-Backbone interact. energy: -0.293 local terms energy: -82.856867 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.159 (S_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: 109 Temperature: 1.200000 Total energy: -235.695068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.695068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.708871 (E_RNA) where: Base-Base interactions energy: -147.226 where: short stacking energy: -60.226 Base-Backbone interact. energy: -0.464 local terms energy: -88.018544 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.014 (S_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: 109 Temperature: 1.250000 Total energy: -163.851810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.851810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.883657 (E_RNA) where: Base-Base interactions energy: -86.965 where: short stacking energy: -49.116 Base-Backbone interact. energy: 0.379 local terms energy: -77.298043 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -171.810161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.810161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.851759 (E_RNA) where: Base-Base interactions energy: -96.178 where: short stacking energy: -57.396 Base-Backbone interact. energy: 0.034 local terms energy: -75.708479 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.042 (S_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: 109 Temperature: 1.350000 Total energy: -155.735985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.735985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.735985 (E_RNA) where: Base-Base interactions energy: -84.521 where: short stacking energy: -46.666 Base-Backbone interact. energy: -0.227 local terms energy: -70.988261 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -5.345 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: 110 Temperature: 0.900000 Total energy: -326.448267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.448267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.448267 (E_RNA) where: Base-Base interactions energy: -223.682 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.125 local terms energy: -102.640953 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -23.614 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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -319.865002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.865002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.001157 (E_RNA) where: Base-Base interactions energy: -220.383 where: short stacking energy: -91.564 Base-Backbone interact. energy: -1.208 local terms energy: -98.410548 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.136 (S_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: 110 Temperature: 1.000000 Total energy: -299.271569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.271569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.277932 (E_RNA) where: Base-Base interactions energy: -203.627 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.475 local terms energy: -95.175491 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -269.525402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.525402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.545740 (E_RNA) where: Base-Base interactions energy: -172.176 where: short stacking energy: -70.362 Base-Backbone interact. energy: -0.796 local terms energy: -96.573584 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -261.712155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.712155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.806199 (E_RNA) where: Base-Base interactions energy: -171.583 where: short stacking energy: -60.883 Base-Backbone interact. energy: -0.052 local terms energy: -90.170916 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.094 (S_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: 110 Temperature: 1.150000 Total energy: -188.667537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.667537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.767814 (E_RNA) where: Base-Base interactions energy: -117.404 where: short stacking energy: -51.561 Base-Backbone interact. energy: -1.556 local terms energy: -69.808030 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.100 (S_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: 110 Temperature: 1.200000 Total energy: -249.793511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.793511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.951234 (E_RNA) where: Base-Base interactions energy: -163.354 where: short stacking energy: -61.089 Base-Backbone interact. energy: -0.397 local terms energy: -86.200536 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -176.275941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.275941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.480494 (E_RNA) where: Base-Base interactions energy: -91.889 where: short stacking energy: -41.479 Base-Backbone interact. energy: 0.513 local terms energy: -85.104533 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -157.881169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.881169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.976352 (E_RNA) where: Base-Base interactions energy: -82.877 where: short stacking energy: -40.317 Base-Backbone interact. energy: 0.134 local terms energy: -75.233188 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -145.267801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.267801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.474010 (E_RNA) where: Base-Base interactions energy: -78.255 where: short stacking energy: -30.969 Base-Backbone interact. energy: -1.119 local terms energy: -66.100439 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -331.307568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.307568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.307568 (E_RNA) where: Base-Base interactions energy: -227.239 where: short stacking energy: -94.251 Base-Backbone interact. energy: -1.073 local terms energy: -102.995675 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -21.295 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -315.447864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.447864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.473469 (E_RNA) where: Base-Base interactions energy: -215.083 where: short stacking energy: -87.115 Base-Backbone interact. energy: 1.938 local terms energy: -102.328768 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.026 (S_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: 111 Temperature: 1.000000 Total energy: -304.352876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.352876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.629966 (E_RNA) where: Base-Base interactions energy: -209.369 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.614 local terms energy: -94.647146 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -266.833627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.833627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.833627 (E_RNA) where: Base-Base interactions energy: -175.695 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.570 local terms energy: -90.568731 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -22.555 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -259.853053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.853053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.853053 (E_RNA) where: Base-Base interactions energy: -180.432 where: short stacking energy: -74.445 Base-Backbone interact. energy: 0.178 local terms energy: -79.599222 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -267.914925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.914925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.914925 (E_RNA) where: Base-Base interactions energy: -185.355 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.191 local terms energy: -82.368885 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -14.379 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -208.375976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.375976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.375976 (E_RNA) where: Base-Base interactions energy: -131.426 where: short stacking energy: -55.170 Base-Backbone interact. energy: -0.438 local terms energy: -76.512267 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -12.146 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -158.706578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.706578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.707510 (E_RNA) where: Base-Base interactions energy: -87.538 where: short stacking energy: -48.153 Base-Backbone interact. energy: -0.387 local terms energy: -70.783024 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -153.628777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.628777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.674565 (E_RNA) where: Base-Base interactions energy: -83.537 where: short stacking energy: -48.762 Base-Backbone interact. energy: -0.644 local terms energy: -69.493401 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -151.681110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.681110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.360266 (E_RNA) where: Base-Base interactions energy: -72.509 where: short stacking energy: -39.650 Base-Backbone interact. energy: -0.008 local terms energy: -79.842869 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -321.629812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.629812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.648753 (E_RNA) where: Base-Base interactions energy: -231.044 where: short stacking energy: -83.738 Base-Backbone interact. energy: -0.098 local terms energy: -90.506320 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -328.793574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.793574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.793574 (E_RNA) where: Base-Base interactions energy: -234.223 where: short stacking energy: -94.959 Base-Backbone interact. energy: 2.458 local terms energy: -97.028468 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -22.077 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -294.265808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.265808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.265808 (E_RNA) where: Base-Base interactions energy: -200.782 where: short stacking energy: -66.649 Base-Backbone interact. energy: -0.421 local terms energy: -93.063149 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -17.574 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: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -263.489247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.489247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.514250 (E_RNA) where: Base-Base interactions energy: -165.112 where: short stacking energy: -60.978 Base-Backbone interact. energy: -0.151 local terms energy: -98.250908 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -275.507588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.507588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.507588 (E_RNA) where: Base-Base interactions energy: -179.128 where: short stacking energy: -73.644 Base-Backbone interact. energy: 1.337 local terms energy: -97.716796 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -16.326 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -264.687345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.687345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.954616 (E_RNA) where: Base-Base interactions energy: -184.709 where: short stacking energy: -61.031 Base-Backbone interact. energy: -0.955 local terms energy: -79.290211 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.267 (S_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: 112 Temperature: 1.200000 Total energy: -203.148318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.148318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.295876 (E_RNA) where: Base-Base interactions energy: -124.228 where: short stacking energy: -42.480 Base-Backbone interact. energy: -0.730 local terms energy: -78.337253 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -167.896027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.896027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.970284 (E_RNA) where: Base-Base interactions energy: -91.115 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.172 local terms energy: -76.682875 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -158.297240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.297240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.764457 (E_RNA) where: Base-Base interactions energy: -89.744 where: short stacking energy: -61.713 Base-Backbone interact. energy: -0.237 local terms energy: -68.783576 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -147.764405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.764405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.796293 (E_RNA) where: Base-Base interactions energy: -93.850 where: short stacking energy: -46.252 Base-Backbone interact. energy: -0.199 local terms energy: -53.747103 where: bonds (distance) C4'-P energy: -7.786 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -323.657081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.657081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.742432 (E_RNA) where: Base-Base interactions energy: -217.808 where: short stacking energy: -85.632 Base-Backbone interact. energy: -0.306 local terms energy: -105.628358 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -314.324456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.324456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.339011 (E_RNA) where: Base-Base interactions energy: -219.384 where: short stacking energy: -79.016 Base-Backbone interact. energy: 1.138 local terms energy: -96.093637 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.015 (S_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: -302.800653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.800653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.817060 (E_RNA) where: Base-Base interactions energy: -210.071 where: short stacking energy: -68.396 Base-Backbone interact. energy: 0.562 local terms energy: -93.307640 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -286.258228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.258228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.320028 (E_RNA) where: Base-Base interactions energy: -198.494 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.504 local terms energy: -87.322430 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -271.231406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.231406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.445264 (E_RNA) where: Base-Base interactions energy: -176.315 where: short stacking energy: -85.677 Base-Backbone interact. energy: -0.288 local terms energy: -94.841934 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -266.321786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.321786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.371738 (E_RNA) where: Base-Base interactions energy: -178.490 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.781 local terms energy: -87.101245 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.050 (S_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: 113 Temperature: 1.200000 Total energy: -185.998230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.998230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.187348 (E_RNA) where: Base-Base interactions energy: -118.152 where: short stacking energy: -45.583 Base-Backbone interact. energy: -0.594 local terms energy: -67.441848 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -177.271323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.271323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.332752 (E_RNA) where: Base-Base interactions energy: -104.999 where: short stacking energy: -54.876 Base-Backbone interact. energy: -0.183 local terms energy: -72.150695 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -149.189434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.189434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.561500 (E_RNA) where: Base-Base interactions energy: -83.413 where: short stacking energy: -48.718 Base-Backbone interact. energy: -0.189 local terms energy: -65.959443 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -155.341408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.341408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.440807 (E_RNA) where: Base-Base interactions energy: -83.066 where: short stacking energy: -38.822 Base-Backbone interact. energy: -0.265 local terms energy: -72.109660 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -323.524665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.524665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.537204 (E_RNA) where: Base-Base interactions energy: -228.875 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.172 local terms energy: -94.490303 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -321.114417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.114417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.189754 (E_RNA) where: Base-Base interactions energy: -216.030 where: short stacking energy: -91.654 Base-Backbone interact. energy: -1.233 local terms energy: -103.926607 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.075 (S_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: -288.005133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.005133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.008756 (E_RNA) where: Base-Base interactions energy: -202.004 where: short stacking energy: -71.084 Base-Backbone interact. energy: 0.262 local terms energy: -86.266819 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. 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: -269.669105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.669105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.732537 (E_RNA) where: Base-Base interactions energy: -181.090 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.615 local terms energy: -88.027837 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -260.245385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.245385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.305035 (E_RNA) where: Base-Base interactions energy: -168.730 where: short stacking energy: -83.519 Base-Backbone interact. energy: -0.322 local terms energy: -91.253342 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -279.749071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.749071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.749071 (E_RNA) where: Base-Base interactions energy: -188.664 where: short stacking energy: -72.542 Base-Backbone interact. energy: -1.034 local terms energy: -90.050683 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -20.281 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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -213.946601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.946601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.117555 (E_RNA) where: Base-Base interactions energy: -144.172 where: short stacking energy: -58.688 Base-Backbone interact. energy: 0.430 local terms energy: -70.375766 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.171 (S_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: -157.145310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.145310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.160029 (E_RNA) where: Base-Base interactions energy: -91.198 where: short stacking energy: -38.923 Base-Backbone interact. energy: -0.795 local terms energy: -65.167612 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -162.004083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.004083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.004083 (E_RNA) where: Base-Base interactions energy: -90.546 where: short stacking energy: -49.280 Base-Backbone interact. energy: 0.508 local terms energy: -71.965896 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -148.045518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.045518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.045518 (E_RNA) where: Base-Base interactions energy: -79.079 where: short stacking energy: -37.270 Base-Backbone interact. energy: -0.298 local terms energy: -68.668711 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -3.150 tors. eta vs tors. theta energy: -4.401 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -326.487466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.487466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.487466 (E_RNA) where: Base-Base interactions energy: -223.923 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.257 local terms energy: -102.307168 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -328.279904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.279904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.279904 (E_RNA) where: Base-Base interactions energy: -227.284 where: short stacking energy: -97.292 Base-Backbone interact. energy: -0.341 local terms energy: -100.654672 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -24.626 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -295.876219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.876219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.909536 (E_RNA) where: Base-Base interactions energy: -205.972 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.963 local terms energy: -88.974683 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. 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: -287.308111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.308111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.366055 (E_RNA) where: Base-Base interactions energy: -193.094 where: short stacking energy: -75.695 Base-Backbone interact. energy: -0.712 local terms energy: -93.560268 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -279.384933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.384933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.437816 (E_RNA) where: Base-Base interactions energy: -189.146 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.348 local terms energy: -89.943748 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -268.604569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.604569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.604569 (E_RNA) where: Base-Base interactions energy: -177.966 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.257 local terms energy: -90.382017 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -18.684 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: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -198.003145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.003145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.060536 (E_RNA) where: Base-Base interactions energy: -123.825 where: short stacking energy: -41.297 Base-Backbone interact. energy: -1.103 local terms energy: -73.131698 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -170.806953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.806953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.873306 (E_RNA) where: Base-Base interactions energy: -92.972 where: short stacking energy: -51.940 Base-Backbone interact. energy: 0.095 local terms energy: -77.996207 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. 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: -152.971233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.971233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.088322 (E_RNA) where: Base-Base interactions energy: -86.917 where: short stacking energy: -48.808 Base-Backbone interact. energy: -0.187 local terms energy: -65.984437 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.117 (S_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: 115 Temperature: 1.350000 Total energy: -136.249451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.249451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.270566 (E_RNA) where: Base-Base interactions energy: -71.005 where: short stacking energy: -35.045 Base-Backbone interact. energy: -0.285 local terms energy: -64.980735 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -340.981392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.981392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.024340 (E_RNA) where: Base-Base interactions energy: -234.681 where: short stacking energy: -94.667 Base-Backbone interact. energy: -0.799 local terms energy: -105.545298 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -313.647489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.647489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.666966 (E_RNA) where: Base-Base interactions energy: -220.505 where: short stacking energy: -88.496 Base-Backbone interact. energy: -0.592 local terms energy: -92.570254 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -311.522842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.522842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.522842 (E_RNA) where: Base-Base interactions energy: -216.837 where: short stacking energy: -80.967 Base-Backbone interact. energy: -1.293 local terms energy: -93.392943 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -19.082 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: 116 Temperature: 1.050000 Total energy: -288.180731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.180731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.279034 (E_RNA) where: Base-Base interactions energy: -205.036 where: short stacking energy: -71.010 Base-Backbone interact. energy: 0.316 local terms energy: -83.559006 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -274.829218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.829218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.829218 (E_RNA) where: Base-Base interactions energy: -183.954 where: short stacking energy: -80.155 Base-Backbone interact. energy: -0.653 local terms energy: -90.222499 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -21.364 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -255.504797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.504797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.580283 (E_RNA) where: Base-Base interactions energy: -158.383 where: short stacking energy: -67.107 Base-Backbone interact. energy: -0.539 local terms energy: -96.658216 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.075 (S_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: 116 Temperature: 1.200000 Total energy: -182.037280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.037280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.096962 (E_RNA) where: Base-Base interactions energy: -99.390 where: short stacking energy: -51.683 Base-Backbone interact. energy: 1.109 local terms energy: -83.816240 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -172.047349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.047349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.077508 (E_RNA) where: Base-Base interactions energy: -90.638 where: short stacking energy: -49.207 Base-Backbone interact. energy: 0.500 local terms energy: -81.939366 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.030 (S_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: 116 Temperature: 1.300000 Total energy: -148.815669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.815669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.815669 (E_RNA) where: Base-Base interactions energy: -79.681 where: short stacking energy: -38.820 Base-Backbone interact. energy: 0.908 local terms energy: -70.042706 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -2.202 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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -152.592072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.592072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.670900 (E_RNA) where: Base-Base interactions energy: -91.448 where: short stacking energy: -39.121 Base-Backbone interact. energy: 4.822 local terms energy: -66.045644 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -326.121951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.121951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.121951 (E_RNA) where: Base-Base interactions energy: -227.828 where: short stacking energy: -89.887 Base-Backbone interact. energy: -0.158 local terms energy: -98.136319 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -24.342 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -305.504583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.504583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.533152 (E_RNA) where: Base-Base interactions energy: -206.504 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.586 local terms energy: -98.442759 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -301.198622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.198622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.346886 (E_RNA) where: Base-Base interactions energy: -202.102 where: short stacking energy: -78.647 Base-Backbone interact. energy: -0.738 local terms energy: -98.506540 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -299.994295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.994295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.006482 (E_RNA) where: Base-Base interactions energy: -212.368 where: short stacking energy: -72.410 Base-Backbone interact. energy: -0.411 local terms energy: -87.227054 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -267.186549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.186549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.212829 (E_RNA) where: Base-Base interactions energy: -180.166 where: short stacking energy: -71.301 Base-Backbone interact. energy: -0.880 local terms energy: -86.166983 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -253.528358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.528358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.666219 (E_RNA) where: Base-Base interactions energy: -163.986 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.273 local terms energy: -89.406759 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.138 (S_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: 117 Temperature: 1.200000 Total energy: -170.622893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.622893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.693055 (E_RNA) where: Base-Base interactions energy: -82.925 where: short stacking energy: -48.571 Base-Backbone interact. energy: -0.142 local terms energy: -87.626738 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -153.071426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.071426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.123981 (E_RNA) where: Base-Base interactions energy: -81.827 where: short stacking energy: -40.504 Base-Backbone interact. energy: -0.228 local terms energy: -71.068636 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.053 (S_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: 117 Temperature: 1.300000 Total energy: -172.682173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.682173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.717003 (E_RNA) where: Base-Base interactions energy: -97.197 where: short stacking energy: -51.366 Base-Backbone interact. energy: -0.472 local terms energy: -75.048042 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.035 (S_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: -139.964427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.964427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.973247 (E_RNA) where: Base-Base interactions energy: -81.426 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.283 local terms energy: -58.264341 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -1.988 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -330.817273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.817273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.817273 (E_RNA) where: Base-Base interactions energy: -232.380 where: short stacking energy: -89.176 Base-Backbone interact. energy: -0.120 local terms energy: -98.317700 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -24.669 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: 118 Temperature: 0.950000 Total energy: -310.561964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.561964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.561964 (E_RNA) where: Base-Base interactions energy: -216.692 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.918 local terms energy: -92.952341 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -19.630 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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -294.866953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.866953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.866953 (E_RNA) where: Base-Base interactions energy: -197.894 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.436 local terms energy: -96.536218 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -14.920 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: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -285.775041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.775041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.775041 (E_RNA) where: Base-Base interactions energy: -190.737 where: short stacking energy: -75.801 Base-Backbone interact. energy: -0.389 local terms energy: -94.648724 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -23.520 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: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -274.275196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.275196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.405630 (E_RNA) where: Base-Base interactions energy: -179.145 where: short stacking energy: -79.068 Base-Backbone interact. energy: -0.175 local terms energy: -95.085959 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -264.685071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.685071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.703971 (E_RNA) where: Base-Base interactions energy: -183.280 where: short stacking energy: -89.466 Base-Backbone interact. energy: -0.482 local terms energy: -80.941548 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.019 (S_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: 118 Temperature: 1.200000 Total energy: -162.441962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.441962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.473072 (E_RNA) where: Base-Base interactions energy: -94.640 where: short stacking energy: -55.591 Base-Backbone interact. energy: -1.116 local terms energy: -66.716620 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -171.583843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.583843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.668071 (E_RNA) where: Base-Base interactions energy: -93.061 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.018 local terms energy: -78.589415 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. 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: -173.189168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.189168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.218089 (E_RNA) where: Base-Base interactions energy: -109.385 where: short stacking energy: -47.823 Base-Backbone interact. energy: -2.157 local terms energy: -61.675924 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.029 (S_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: 118 Temperature: 1.350000 Total energy: -158.748970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.748970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.748970 (E_RNA) where: Base-Base interactions energy: -98.253 where: short stacking energy: -55.641 Base-Backbone interact. energy: -0.169 local terms energy: -60.327056 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -9.888 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: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -325.684946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.684946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.705923 (E_RNA) where: Base-Base interactions energy: -223.445 where: short stacking energy: -89.746 Base-Backbone interact. energy: -0.353 local terms energy: -101.907390 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -306.876665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.876665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.340040 (E_RNA) where: Base-Base interactions energy: -217.511 where: short stacking energy: -80.096 Base-Backbone interact. energy: -0.473 local terms energy: -89.356341 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -288.536279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.536279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.583905 (E_RNA) where: Base-Base interactions energy: -193.554 where: short stacking energy: -75.772 Base-Backbone interact. energy: -1.084 local terms energy: -93.946409 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -281.600299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.600299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.600299 (E_RNA) where: Base-Base interactions energy: -177.916 where: short stacking energy: -76.234 Base-Backbone interact. energy: 1.453 local terms energy: -105.137335 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -26.389 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: 119 Temperature: 1.100000 Total energy: -281.243505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.243505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.264890 (E_RNA) where: Base-Base interactions energy: -188.807 where: short stacking energy: -78.274 Base-Backbone interact. energy: 1.797 local terms energy: -94.254770 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -274.910612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.910612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.910869 (E_RNA) where: Base-Base interactions energy: -187.752 where: short stacking energy: -83.266 Base-Backbone interact. energy: -0.598 local terms energy: -86.561463 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -23.681 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -178.991731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.991731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.042573 (E_RNA) where: Base-Base interactions energy: -94.127 where: short stacking energy: -44.150 Base-Backbone interact. energy: -0.504 local terms energy: -84.412258 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.051 (S_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: 119 Temperature: 1.250000 Total energy: -159.749717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.749717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.852405 (E_RNA) where: Base-Base interactions energy: -91.784 where: short stacking energy: -52.475 Base-Backbone interact. energy: 1.567 local terms energy: -69.634929 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -153.032990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.032990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.293591 (E_RNA) where: Base-Base interactions energy: -83.130 where: short stacking energy: -43.646 Base-Backbone interact. energy: -0.285 local terms energy: -69.878338 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -10.638 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.261 (S_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: 119 Temperature: 1.350000 Total energy: -158.717407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.717407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.717407 (E_RNA) where: Base-Base interactions energy: -89.206 where: short stacking energy: -41.889 Base-Backbone interact. energy: -0.060 local terms energy: -69.451853 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -9.746 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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -312.906911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.906911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.912029 (E_RNA) where: Base-Base interactions energy: -217.250 where: short stacking energy: -75.279 Base-Backbone interact. energy: -0.427 local terms energy: -95.234583 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -317.386685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.386685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.567908 (E_RNA) where: Base-Base interactions energy: -218.242 where: short stacking energy: -88.375 Base-Backbone interact. energy: -1.048 local terms energy: -98.277816 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -297.794351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.794351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.853634 (E_RNA) where: Base-Base interactions energy: -200.453 where: short stacking energy: -88.855 Base-Backbone interact. energy: 0.951 local terms energy: -98.351296 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -275.317556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.492772 (E_RNA) where: Base-Base interactions energy: -193.636 where: short stacking energy: -73.058 Base-Backbone interact. energy: -0.746 local terms energy: -81.111281 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -0.810 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -283.765733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.765733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.781221 (E_RNA) where: Base-Base interactions energy: -194.358 where: short stacking energy: -91.290 Base-Backbone interact. energy: 0.974 local terms energy: -90.396921 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -274.890266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.890266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.931384 (E_RNA) where: Base-Base interactions energy: -176.676 where: short stacking energy: -75.073 Base-Backbone interact. energy: -0.661 local terms energy: -97.594470 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -173.288453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.288453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.288453 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -57.006 Base-Backbone interact. energy: 0.532 local terms energy: -70.211909 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -8.579 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: 120 Temperature: 1.250000 Total energy: -161.490348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.490348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.490348 (E_RNA) where: Base-Base interactions energy: -80.019 where: short stacking energy: -31.910 Base-Backbone interact. energy: -0.708 local terms energy: -80.763406 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -11.447 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: 120 Temperature: 1.300000 Total energy: -145.332961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.332961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.704452 (E_RNA) where: Base-Base interactions energy: -81.624 where: short stacking energy: -35.328 Base-Backbone interact. energy: -0.866 local terms energy: -63.214755 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -159.542246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.542246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.565215 (E_RNA) where: Base-Base interactions energy: -90.753 where: short stacking energy: -40.539 Base-Backbone interact. energy: -1.144 local terms energy: -67.668236 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -308.651839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.651839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.712524 (E_RNA) where: Base-Base interactions energy: -213.061 where: short stacking energy: -80.035 Base-Backbone interact. energy: -1.296 local terms energy: -94.355688 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -318.622170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.622170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.634789 (E_RNA) where: Base-Base interactions energy: -220.019 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.301 local terms energy: -98.314818 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -289.022935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.022935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.022935 (E_RNA) where: Base-Base interactions energy: -187.698 where: short stacking energy: -81.523 Base-Backbone interact. energy: -0.180 local terms energy: -101.144510 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -26.255 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: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -282.892089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.892089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.892089 (E_RNA) where: Base-Base interactions energy: -193.911 where: short stacking energy: -89.098 Base-Backbone interact. energy: 0.663 local terms energy: -89.644221 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -24.154 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -268.778512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.778512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.796364 (E_RNA) where: Base-Base interactions energy: -183.375 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.605 local terms energy: -84.816387 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.018 (S_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: 121 Temperature: 1.150000 Total energy: -304.291474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.291474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.322622 (E_RNA) where: Base-Base interactions energy: -213.812 where: short stacking energy: -80.534 Base-Backbone interact. energy: -0.786 local terms energy: -89.724288 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -171.869395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.869395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.945433 (E_RNA) where: Base-Base interactions energy: -90.629 where: short stacking energy: -50.305 Base-Backbone interact. energy: 0.045 local terms energy: -81.361605 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.076 (S_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: 121 Temperature: 1.250000 Total energy: -174.918487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.918487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.071477 (E_RNA) where: Base-Base interactions energy: -109.733 where: short stacking energy: -59.686 Base-Backbone interact. energy: 0.020 local terms energy: -65.358637 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -153.190341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.190341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.505999 (E_RNA) where: Base-Base interactions energy: -82.564 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.175 local terms energy: -70.767013 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -160.445515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.445515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.453074 (E_RNA) where: Base-Base interactions energy: -81.097 where: short stacking energy: -35.124 Base-Backbone interact. energy: 0.670 local terms energy: -80.026213 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -330.690788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.690788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.843144 (E_RNA) where: Base-Base interactions energy: -234.241 where: short stacking energy: -91.824 Base-Backbone interact. energy: -1.001 local terms energy: -95.600783 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -299.765843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.765843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.907688 (E_RNA) where: Base-Base interactions energy: -202.743 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.528 local terms energy: -96.636822 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -284.983677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.983677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.984106 (E_RNA) where: Base-Base interactions energy: -191.476 where: short stacking energy: -82.371 Base-Backbone interact. energy: 0.400 local terms energy: -93.907722 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -21.132 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -305.823766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.823766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.001623 (E_RNA) where: Base-Base interactions energy: -220.543 where: short stacking energy: -95.879 Base-Backbone interact. energy: 0.680 local terms energy: -86.138171 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.178 (S_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: 122 Temperature: 1.100000 Total energy: -310.691457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.691457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.731437 (E_RNA) where: Base-Base interactions energy: -212.822 where: short stacking energy: -81.660 Base-Backbone interact. energy: -0.793 local terms energy: -97.115975 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -262.757706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.757706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.946106 (E_RNA) where: Base-Base interactions energy: -182.101 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.152 local terms energy: -80.692336 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.188 (S_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: 122 Temperature: 1.200000 Total energy: -180.949216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.949216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.426688 (E_RNA) where: Base-Base interactions energy: -95.864 where: short stacking energy: -57.087 Base-Backbone interact. energy: -1.385 local terms energy: -84.177427 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -173.191125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.191125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.191125 (E_RNA) where: Base-Base interactions energy: -86.708 where: short stacking energy: -44.304 Base-Backbone interact. energy: 0.275 local terms energy: -86.757560 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -11.032 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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -149.087221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.087221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.382278 (E_RNA) where: Base-Base interactions energy: -84.139 where: short stacking energy: -51.517 Base-Backbone interact. energy: -0.112 local terms energy: -65.131452 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -150.828028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.828028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.845548 (E_RNA) where: Base-Base interactions energy: -83.759 where: short stacking energy: -42.734 Base-Backbone interact. energy: -1.572 local terms energy: -65.515082 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -325.287935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.287935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.310416 (E_RNA) where: Base-Base interactions energy: -228.570 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.239 local terms energy: -96.501513 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -290.067510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.067510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.067510 (E_RNA) where: Base-Base interactions energy: -193.241 where: short stacking energy: -80.819 Base-Backbone interact. energy: -0.406 local terms energy: -96.420569 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -21.941 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: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -295.671683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.671683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.690638 (E_RNA) where: Base-Base interactions energy: -201.911 where: short stacking energy: -62.878 Base-Backbone interact. energy: -0.687 local terms energy: -93.092679 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.019 (S_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: 123 Temperature: 1.050000 Total energy: -305.006200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.006200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.018687 (E_RNA) where: Base-Base interactions energy: -217.906 where: short stacking energy: -78.738 Base-Backbone interact. energy: -0.048 local terms energy: -87.064256 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -303.452211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.452211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.469202 (E_RNA) where: Base-Base interactions energy: -218.008 where: short stacking energy: -94.049 Base-Backbone interact. energy: 0.660 local terms energy: -86.120897 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -276.357218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.357218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.357218 (E_RNA) where: Base-Base interactions energy: -182.864 where: short stacking energy: -64.692 Base-Backbone interact. energy: -0.605 local terms energy: -92.888434 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -168.551722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.551722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.700650 (E_RNA) where: Base-Base interactions energy: -97.186 where: short stacking energy: -55.612 Base-Backbone interact. energy: -0.601 local terms energy: -70.913720 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.149 (S_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: 123 Temperature: 1.250000 Total energy: -167.634651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.634651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.686743 (E_RNA) where: Base-Base interactions energy: -87.913 where: short stacking energy: -48.586 Base-Backbone interact. energy: -0.083 local terms energy: -79.690315 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -146.098691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.098691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.622221 (E_RNA) where: Base-Base interactions energy: -75.583 where: short stacking energy: -50.392 Base-Backbone interact. energy: 0.526 local terms energy: -71.565965 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -170.978088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.978088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.978088 (E_RNA) where: Base-Base interactions energy: -88.901 where: short stacking energy: -49.754 Base-Backbone interact. energy: -0.111 local terms energy: -81.966574 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -9.514 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: 124 Temperature: 0.900000 Total energy: -301.438280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.438280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.438280 (E_RNA) where: Base-Base interactions energy: -205.669 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.163 local terms energy: -95.606224 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -24.348 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -327.169334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.169334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.290368 (E_RNA) where: Base-Base interactions energy: -221.520 where: short stacking energy: -88.670 Base-Backbone interact. energy: -0.789 local terms energy: -104.980852 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.121 (S_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: 124 Temperature: 1.000000 Total energy: -310.465251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.465251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.507972 (E_RNA) where: Base-Base interactions energy: -205.755 where: short stacking energy: -80.109 Base-Backbone interact. energy: -0.732 local terms energy: -104.021339 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.043 (S_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: 124 Temperature: 1.050000 Total energy: -311.985773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.985773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.062973 (E_RNA) where: Base-Base interactions energy: -219.210 where: short stacking energy: -87.728 Base-Backbone interact. energy: -1.026 local terms energy: -91.826864 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.077 (S_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: 124 Temperature: 1.100000 Total energy: -267.745126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.745126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.838774 (E_RNA) where: Base-Base interactions energy: -172.757 where: short stacking energy: -69.724 Base-Backbone interact. energy: -0.550 local terms energy: -94.531825 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.094 (S_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: -283.513163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.513163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.532478 (E_RNA) where: Base-Base interactions energy: -189.575 where: short stacking energy: -76.000 Base-Backbone interact. energy: 5.278 local terms energy: -99.235664 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -191.947599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.947599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.984657 (E_RNA) where: Base-Base interactions energy: -113.839 where: short stacking energy: -46.502 Base-Backbone interact. energy: 3.958 local terms energy: -82.103756 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.037 (S_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: 124 Temperature: 1.250000 Total energy: -170.072400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.072400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.385436 (E_RNA) where: Base-Base interactions energy: -93.499 where: short stacking energy: -62.519 Base-Backbone interact. energy: 0.686 local terms energy: -77.572129 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -165.054488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.054488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.067011 (E_RNA) where: Base-Base interactions energy: -99.164 where: short stacking energy: -52.625 Base-Backbone interact. energy: 1.382 local terms energy: -67.284908 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -154.150651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.150651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.258865 (E_RNA) where: Base-Base interactions energy: -88.145 where: short stacking energy: -50.760 Base-Backbone interact. energy: 0.173 local terms energy: -66.286643 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.108 (S_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: 125 Temperature: 0.900000 Total energy: -307.008932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.008932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.050091 (E_RNA) where: Base-Base interactions energy: -203.890 where: short stacking energy: -97.148 Base-Backbone interact. energy: -1.019 local terms energy: -102.140550 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -325.423680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.423680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.447663 (E_RNA) where: Base-Base interactions energy: -227.882 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.429 local terms energy: -97.136800 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.024 (S_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: 125 Temperature: 1.000000 Total energy: -299.973700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.973700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.991455 (E_RNA) where: Base-Base interactions energy: -202.658 where: short stacking energy: -75.961 Base-Backbone interact. energy: -0.502 local terms energy: -96.830694 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.018 (S_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: 125 Temperature: 1.050000 Total energy: -308.984439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.984439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.009087 (E_RNA) where: Base-Base interactions energy: -211.649 where: short stacking energy: -82.950 Base-Backbone interact. energy: -0.339 local terms energy: -97.020865 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.025 (S_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: 125 Temperature: 1.100000 Total energy: -265.955988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.955988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.955988 (E_RNA) where: Base-Base interactions energy: -176.534 where: short stacking energy: -75.014 Base-Backbone interact. energy: -0.091 local terms energy: -89.330617 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -17.067 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -276.975000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.975000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.102412 (E_RNA) where: Base-Base interactions energy: -191.612 where: short stacking energy: -75.966 Base-Backbone interact. energy: 0.127 local terms energy: -85.618040 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -178.720249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.720249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.731385 (E_RNA) where: Base-Base interactions energy: -93.608 where: short stacking energy: -51.869 Base-Backbone interact. energy: -0.211 local terms energy: -84.912253 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -159.412044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.412044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.621254 (E_RNA) where: Base-Base interactions energy: -86.203 where: short stacking energy: -47.719 Base-Backbone interact. energy: -0.299 local terms energy: -73.119170 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.209 (S_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: 125 Temperature: 1.300000 Total energy: -154.217110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.217110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.659390 (E_RNA) where: Base-Base interactions energy: -83.081 where: short stacking energy: -35.998 Base-Backbone interact. energy: 3.676 local terms energy: -75.254197 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -151.802880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.802880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.821994 (E_RNA) where: Base-Base interactions energy: -92.286 where: short stacking energy: -51.398 Base-Backbone interact. energy: 0.783 local terms energy: -60.319374 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -329.677426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.677426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.851347 (E_RNA) where: Base-Base interactions energy: -225.363 where: short stacking energy: -96.114 Base-Backbone interact. energy: -0.405 local terms energy: -104.082927 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -305.986830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.986830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.986830 (E_RNA) where: Base-Base interactions energy: -205.322 where: short stacking energy: -92.375 Base-Backbone interact. energy: -0.521 local terms energy: -100.144099 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -320.577258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.577258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.584684 (E_RNA) where: Base-Base interactions energy: -210.715 where: short stacking energy: -86.341 Base-Backbone interact. energy: -0.382 local terms energy: -109.487469 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.007 (S_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: 126 Temperature: 1.050000 Total energy: -291.943236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.943236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.072517 (E_RNA) where: Base-Base interactions energy: -201.451 where: short stacking energy: -71.835 Base-Backbone interact. energy: -0.463 local terms energy: -90.157662 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -272.576612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.576612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.677366 (E_RNA) where: Base-Base interactions energy: -190.969 where: short stacking energy: -75.697 Base-Backbone interact. energy: -0.091 local terms energy: -81.616918 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -258.064159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.064159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.064159 (E_RNA) where: Base-Base interactions energy: -174.926 where: short stacking energy: -62.365 Base-Backbone interact. energy: -1.891 local terms energy: -81.247321 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -21.152 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -171.407231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.407231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.507897 (E_RNA) where: Base-Base interactions energy: -89.751 where: short stacking energy: -50.928 Base-Backbone interact. energy: -0.363 local terms energy: -81.394165 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.101 (S_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: 126 Temperature: 1.250000 Total energy: -163.990055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.990055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.048352 (E_RNA) where: Base-Base interactions energy: -93.992 where: short stacking energy: -52.403 Base-Backbone interact. energy: -0.180 local terms energy: -69.876207 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -188.621955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.621955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.318615 (E_RNA) where: Base-Base interactions energy: -107.640 where: short stacking energy: -54.481 Base-Backbone interact. energy: -0.140 local terms energy: -81.538070 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.697 (S_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: 126 Temperature: 1.350000 Total energy: -150.425270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.425270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.461759 (E_RNA) where: Base-Base interactions energy: -81.493 where: short stacking energy: -42.274 Base-Backbone interact. energy: -0.463 local terms energy: -68.505868 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -325.336380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.336380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.438066 (E_RNA) where: Base-Base interactions energy: -222.621 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.758 local terms energy: -102.058832 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -312.564013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.564013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.651383 (E_RNA) where: Base-Base interactions energy: -220.465 where: short stacking energy: -80.390 Base-Backbone interact. energy: -0.779 local terms energy: -91.407659 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -295.478482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.478482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.552951 (E_RNA) where: Base-Base interactions energy: -198.763 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.237 local terms energy: -96.552570 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.074 (S_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: 127 Temperature: 1.050000 Total energy: -286.348631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.348631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.348631 (E_RNA) where: Base-Base interactions energy: -199.576 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.191 local terms energy: -86.581491 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -19.009 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -280.685333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.685333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.724100 (E_RNA) where: Base-Base interactions energy: -181.588 where: short stacking energy: -73.307 Base-Backbone interact. energy: -0.194 local terms energy: -98.942315 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -274.360109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.360109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.441619 (E_RNA) where: Base-Base interactions energy: -175.615 where: short stacking energy: -76.232 Base-Backbone interact. energy: -0.897 local terms energy: -97.929611 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.082 (S_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: 127 Temperature: 1.200000 Total energy: -180.250563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.250563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.260909 (E_RNA) where: Base-Base interactions energy: -94.888 where: short stacking energy: -56.547 Base-Backbone interact. energy: -0.106 local terms energy: -85.267054 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -148.022787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.022787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.669974 (E_RNA) where: Base-Base interactions energy: -74.203 where: short stacking energy: -37.533 Base-Backbone interact. energy: 0.364 local terms energy: -74.831629 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -168.520748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.520748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.542991 (E_RNA) where: Base-Base interactions energy: -88.763 where: short stacking energy: -53.177 Base-Backbone interact. energy: -0.132 local terms energy: -79.648719 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.022 (S_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: 127 Temperature: 1.350000 Total energy: -171.304040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.304040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.397894 (E_RNA) where: Base-Base interactions energy: -93.720 where: short stacking energy: -56.746 Base-Backbone interact. energy: 0.904 local terms energy: -78.582565 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -327.420164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.420164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.424443 (E_RNA) where: Base-Base interactions energy: -224.640 where: short stacking energy: -77.483 Base-Backbone interact. energy: -0.435 local terms energy: -102.349394 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -320.684221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.684221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.684221 (E_RNA) where: Base-Base interactions energy: -228.265 where: short stacking energy: -94.513 Base-Backbone interact. energy: -0.011 local terms energy: -92.408305 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -25.083 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: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -301.825421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.825421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.053121 (E_RNA) where: Base-Base interactions energy: -206.962 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.426 local terms energy: -94.664960 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -286.611370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.611370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.816532 (E_RNA) where: Base-Base interactions energy: -189.056 where: short stacking energy: -72.908 Base-Backbone interact. energy: -1.015 local terms energy: -96.745793 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -281.407713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.407713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.461963 (E_RNA) where: Base-Base interactions energy: -180.129 where: short stacking energy: -80.530 Base-Backbone interact. energy: -0.185 local terms energy: -101.148017 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -242.697449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.697449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.961411 (E_RNA) where: Base-Base interactions energy: -150.218 where: short stacking energy: -54.227 Base-Backbone interact. energy: 0.413 local terms energy: -93.156332 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.264 (S_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: 128 Temperature: 1.200000 Total energy: -168.012623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.012623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.029896 (E_RNA) where: Base-Base interactions energy: -99.615 where: short stacking energy: -47.144 Base-Backbone interact. energy: -0.494 local terms energy: -67.921553 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -160.707360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.707360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.707360 (E_RNA) where: Base-Base interactions energy: -86.503 where: short stacking energy: -55.434 Base-Backbone interact. energy: 2.294 local terms energy: -76.498702 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -7.357 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: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -162.038161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.038161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.084850 (E_RNA) where: Base-Base interactions energy: -89.446 where: short stacking energy: -42.137 Base-Backbone interact. energy: -0.311 local terms energy: -72.327400 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.047 (S_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: 128 Temperature: 1.350000 Total energy: -160.289839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.289839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.314577 (E_RNA) where: Base-Base interactions energy: -93.038 where: short stacking energy: -50.740 Base-Backbone interact. energy: -0.211 local terms energy: -67.065816 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -3.876 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -329.484404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.484404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.576824 (E_RNA) where: Base-Base interactions energy: -223.391 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.805 local terms energy: -105.380296 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -303.908914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.908914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.977022 (E_RNA) where: Base-Base interactions energy: -209.239 where: short stacking energy: -82.585 Base-Backbone interact. energy: -0.605 local terms energy: -94.133596 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -300.007085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.007085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.568017 (E_RNA) where: Base-Base interactions energy: -190.220 where: short stacking energy: -81.479 Base-Backbone interact. energy: -0.514 local terms energy: -109.833453 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -279.141345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.141345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.194034 (E_RNA) where: Base-Base interactions energy: -183.527 where: short stacking energy: -71.617 Base-Backbone interact. energy: -0.281 local terms energy: -95.385787 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -278.844787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.844787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.936256 (E_RNA) where: Base-Base interactions energy: -186.179 where: short stacking energy: -78.423 Base-Backbone interact. energy: -0.172 local terms energy: -92.584895 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -245.399337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.399337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.442754 (E_RNA) where: Base-Base interactions energy: -161.789 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.428 local terms energy: -83.225772 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.043 (S_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: 129 Temperature: 1.200000 Total energy: -172.928426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.928426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.933834 (E_RNA) where: Base-Base interactions energy: -95.668 where: short stacking energy: -44.667 Base-Backbone interact. energy: -0.447 local terms energy: -76.819425 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.005 (S_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: 129 Temperature: 1.250000 Total energy: -174.208929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.208929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.288363 (E_RNA) where: Base-Base interactions energy: -103.226 where: short stacking energy: -42.742 Base-Backbone interact. energy: -0.312 local terms energy: -70.750169 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -172.252024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.252024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.252024 (E_RNA) where: Base-Base interactions energy: -100.969 where: short stacking energy: -42.533 Base-Backbone interact. energy: 0.009 local terms energy: -71.292138 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -154.058930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.058930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.381207 (E_RNA) where: Base-Base interactions energy: -75.379 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.298 local terms energy: -78.703432 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -304.786843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.786843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.111321 (E_RNA) where: Base-Base interactions energy: -202.787 where: short stacking energy: -80.463 Base-Backbone interact. energy: -0.614 local terms energy: -101.709953 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -324.374215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.374215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.374215 (E_RNA) where: Base-Base interactions energy: -225.031 where: short stacking energy: -88.526 Base-Backbone interact. energy: 2.495 local terms energy: -101.837588 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -287.070196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.070196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.079367 (E_RNA) where: Base-Base interactions energy: -188.751 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.285 local terms energy: -98.043328 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. 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: -283.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.587484 (E_RNA) where: Base-Base interactions energy: -191.700 where: short stacking energy: -72.648 Base-Backbone interact. energy: -0.432 local terms energy: -91.455290 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -23.011 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: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -263.407895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.407895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.593032 (E_RNA) where: Base-Base interactions energy: -173.867 where: short stacking energy: -72.306 Base-Backbone interact. energy: -0.173 local terms energy: -89.553158 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -278.221459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.221459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.221459 (E_RNA) where: Base-Base interactions energy: -181.759 where: short stacking energy: -75.435 Base-Backbone interact. energy: -1.424 local terms energy: -95.038541 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -22.863 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: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -171.992862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.992862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.330184 (E_RNA) where: Base-Base interactions energy: -94.728 where: short stacking energy: -50.238 Base-Backbone interact. energy: -0.265 local terms energy: -77.337557 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -177.705461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.705461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.787792 (E_RNA) where: Base-Base interactions energy: -102.754 where: short stacking energy: -53.938 Base-Backbone interact. energy: 2.590 local terms energy: -77.623684 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.082 (S_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: 130 Temperature: 1.300000 Total energy: -164.978622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.978622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.077086 (E_RNA) where: Base-Base interactions energy: -98.751 where: short stacking energy: -44.470 Base-Backbone interact. energy: -0.862 local terms energy: -65.464752 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -152.748950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.748950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.972676 (E_RNA) where: Base-Base interactions energy: -84.932 where: short stacking energy: -40.593 Base-Backbone interact. energy: 0.862 local terms energy: -68.902913 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -299.892719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.892719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.892719 (E_RNA) where: Base-Base interactions energy: -202.762 where: short stacking energy: -85.184 Base-Backbone interact. energy: -0.359 local terms energy: -96.771771 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -314.792220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.792220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.792220 (E_RNA) where: Base-Base interactions energy: -214.343 where: short stacking energy: -89.292 Base-Backbone interact. energy: -0.940 local terms energy: -99.509330 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -21.253 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: 131 Temperature: 1.000000 Total energy: -271.979531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.979531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.258637 (E_RNA) where: Base-Base interactions energy: -174.399 where: short stacking energy: -69.455 Base-Backbone interact. energy: -0.220 local terms energy: -97.640178 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.279 (S_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: 131 Temperature: 1.050000 Total energy: -287.200758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.200758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.217179 (E_RNA) where: Base-Base interactions energy: -186.669 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.409 local terms energy: -100.139312 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -285.360653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.360653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465214 (E_RNA) where: Base-Base interactions energy: -195.867 where: short stacking energy: -77.198 Base-Backbone interact. energy: 2.475 local terms energy: -92.073346 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -270.289713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.289713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.289713 (E_RNA) where: Base-Base interactions energy: -181.484 where: short stacking energy: -69.474 Base-Backbone interact. energy: 0.656 local terms energy: -89.462138 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -22.289 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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -176.922259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.922259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.268125 (E_RNA) where: Base-Base interactions energy: -97.815 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.503 local terms energy: -78.949719 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -169.095283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.095283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.236056 (E_RNA) where: Base-Base interactions energy: -101.866 where: short stacking energy: -56.686 Base-Backbone interact. energy: 0.030 local terms energy: -67.399456 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.141 (S_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: 131 Temperature: 1.300000 Total energy: -170.109600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.109600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.131408 (E_RNA) where: Base-Base interactions energy: -102.557 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.493 local terms energy: -67.081461 where: bonds (distance) C4'-P energy: -7.607 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -149.821148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.821148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.821148 (E_RNA) where: Base-Base interactions energy: -74.461 where: short stacking energy: -34.219 Base-Backbone interact. energy: -0.145 local terms energy: -75.215565 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -302.519170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.519170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.519170 (E_RNA) where: Base-Base interactions energy: -206.678 where: short stacking energy: -86.374 Base-Backbone interact. energy: -0.301 local terms energy: -95.540179 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -319.293012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.293012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.293599 (E_RNA) where: Base-Base interactions energy: -223.297 where: short stacking energy: -82.352 Base-Backbone interact. energy: -0.575 local terms energy: -95.421819 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.001 (S_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: 132 Temperature: 1.000000 Total energy: -288.510948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.510948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.510948 (E_RNA) where: Base-Base interactions energy: -191.061 where: short stacking energy: -87.489 Base-Backbone interact. energy: -3.479 local terms energy: -93.970817 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -23.073 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: 132 Temperature: 1.050000 Total energy: -274.859563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.859563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.859563 (E_RNA) where: Base-Base interactions energy: -181.983 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.387 local terms energy: -92.489008 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -18.136 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: 132 Temperature: 1.100000 Total energy: -287.540853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.540853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.556706 (E_RNA) where: Base-Base interactions energy: -196.858 where: short stacking energy: -87.485 Base-Backbone interact. energy: 0.069 local terms energy: -90.768286 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -247.638677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.638677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.698684 (E_RNA) where: Base-Base interactions energy: -161.533 where: short stacking energy: -67.921 Base-Backbone interact. energy: 0.618 local terms energy: -86.783580 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -184.183267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.183267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.348760 (E_RNA) where: Base-Base interactions energy: -111.644 where: short stacking energy: -47.811 Base-Backbone interact. energy: -0.337 local terms energy: -72.367740 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -177.850614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.850614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.872400 (E_RNA) where: Base-Base interactions energy: -103.361 where: short stacking energy: -46.196 Base-Backbone interact. energy: -0.228 local terms energy: -74.282921 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -4.492 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -151.505205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.505205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.526471 (E_RNA) where: Base-Base interactions energy: -84.384 where: short stacking energy: -51.307 Base-Backbone interact. energy: 0.072 local terms energy: -67.214618 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.021 (S_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: 132 Temperature: 1.350000 Total energy: -154.469276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.469276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.529740 (E_RNA) where: Base-Base interactions energy: -82.350 where: short stacking energy: -49.304 Base-Backbone interact. energy: -0.105 local terms energy: -72.074864 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -302.448576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.448576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.448576 (E_RNA) where: Base-Base interactions energy: -203.146 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.409 local terms energy: -98.893332 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -322.376647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.376647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458370 (E_RNA) where: Base-Base interactions energy: -233.196 where: short stacking energy: -84.517 Base-Backbone interact. energy: -0.621 local terms energy: -88.641840 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.082 (S_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: 133 Temperature: 1.000000 Total energy: -283.811436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.811436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.507506 (E_RNA) where: Base-Base interactions energy: -183.663 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.166 local terms energy: -100.677959 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -288.488468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.488468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.515348 (E_RNA) where: Base-Base interactions energy: -191.552 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.198 local terms energy: -96.765109 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -257.680494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.680494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.680494 (E_RNA) where: Base-Base interactions energy: -174.028 where: short stacking energy: -60.711 Base-Backbone interact. energy: -0.924 local terms energy: -82.728130 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -248.915532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.915532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.940094 (E_RNA) where: Base-Base interactions energy: -157.091 where: short stacking energy: -71.986 Base-Backbone interact. energy: -0.061 local terms energy: -91.787620 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -176.031433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.031433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.227450 (E_RNA) where: Base-Base interactions energy: -94.168 where: short stacking energy: -54.442 Base-Backbone interact. energy: -0.105 local terms energy: -81.954837 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -165.605556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.605556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.634906 (E_RNA) where: Base-Base interactions energy: -95.892 where: short stacking energy: -50.469 Base-Backbone interact. energy: 0.996 local terms energy: -70.738273 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -145.750550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.750550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.750550 (E_RNA) where: Base-Base interactions energy: -82.842 where: short stacking energy: -44.688 Base-Backbone interact. energy: 0.726 local terms energy: -63.634378 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -144.226592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.226592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.657216 (E_RNA) where: Base-Base interactions energy: -82.443 where: short stacking energy: -44.879 Base-Backbone interact. energy: -0.244 local terms energy: -61.970640 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -322.661733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.661733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.678770 (E_RNA) where: Base-Base interactions energy: -224.618 where: short stacking energy: -79.394 Base-Backbone interact. energy: 0.930 local terms energy: -98.990240 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -297.762365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.762365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.773247 (E_RNA) where: Base-Base interactions energy: -206.561 where: short stacking energy: -67.499 Base-Backbone interact. energy: 0.800 local terms energy: -92.012243 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -14.219 Dist. restrs. and SS energy: 0.011 (S_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: 134 Temperature: 1.000000 Total energy: -290.626113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.626113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.887831 (E_RNA) where: Base-Base interactions energy: -193.750 where: short stacking energy: -84.032 Base-Backbone interact. energy: -0.729 local terms energy: -96.408695 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -288.800788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.800788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.800788 (E_RNA) where: Base-Base interactions energy: -194.378 where: short stacking energy: -83.147 Base-Backbone interact. energy: -0.245 local terms energy: -94.177885 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -22.326 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: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -232.319723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.319723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.487991 (E_RNA) where: Base-Base interactions energy: -141.168 where: short stacking energy: -64.942 Base-Backbone interact. energy: -0.231 local terms energy: -91.088945 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -263.218243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.218243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.248444 (E_RNA) where: Base-Base interactions energy: -179.996 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.382 local terms energy: -82.870685 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -165.470481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.470481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.541664 (E_RNA) where: Base-Base interactions energy: -83.578 where: short stacking energy: -42.918 Base-Backbone interact. energy: -0.073 local terms energy: -81.890377 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.071 (S_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: 134 Temperature: 1.250000 Total energy: -171.672133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.672133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.683381 (E_RNA) where: Base-Base interactions energy: -89.477 where: short stacking energy: -48.147 Base-Backbone interact. energy: 0.155 local terms energy: -82.361768 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.011 (S_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: 134 Temperature: 1.300000 Total energy: -154.630937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.630937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.753588 (E_RNA) where: Base-Base interactions energy: -84.348 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.037 local terms energy: -70.368758 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -138.717226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.717226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.723223 (E_RNA) where: Base-Base interactions energy: -73.702 where: short stacking energy: -41.934 Base-Backbone interact. energy: 0.288 local terms energy: -65.308815 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -330.124045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.124045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.124045 (E_RNA) where: Base-Base interactions energy: -231.502 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.701 local terms energy: -97.921256 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -17.987 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: 135 Temperature: 0.950000 Total energy: -292.032195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.032195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.032195 (E_RNA) where: Base-Base interactions energy: -193.492 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.937 local terms energy: -97.603038 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -21.407 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -296.044766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.044766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.069858 (E_RNA) where: Base-Base interactions energy: -206.725 where: short stacking energy: -70.713 Base-Backbone interact. energy: -0.433 local terms energy: -88.911575 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -286.797243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.797243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.836113 (E_RNA) where: Base-Base interactions energy: -188.627 where: short stacking energy: -84.747 Base-Backbone interact. energy: -0.259 local terms energy: -97.949755 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -244.407977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.407977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.407977 (E_RNA) where: Base-Base interactions energy: -149.276 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.029 local terms energy: -95.102823 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -263.522838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.522838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.934439 (E_RNA) where: Base-Base interactions energy: -169.539 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.875 local terms energy: -93.520696 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.412 (S_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: 135 Temperature: 1.200000 Total energy: -164.860048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.860048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.980626 (E_RNA) where: Base-Base interactions energy: -85.066 where: short stacking energy: -43.746 Base-Backbone interact. energy: -0.645 local terms energy: -79.270244 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -166.825988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.825988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.863055 (E_RNA) where: Base-Base interactions energy: -94.455 where: short stacking energy: -52.530 Base-Backbone interact. energy: -0.293 local terms energy: -72.115424 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -177.185272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.185272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.216833 (E_RNA) where: Base-Base interactions energy: -109.826 where: short stacking energy: -51.550 Base-Backbone interact. energy: -0.512 local terms energy: -66.879063 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -149.750631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.750631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.760630 (E_RNA) where: Base-Base interactions energy: -84.421 where: short stacking energy: -44.948 Base-Backbone interact. energy: -0.253 local terms energy: -65.087216 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -301.912698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.912698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.912698 (E_RNA) where: Base-Base interactions energy: -197.210 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.197 local terms energy: -104.506310 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -314.986675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.986675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.986675 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -78.556 Base-Backbone interact. energy: 1.264 local terms energy: -99.038864 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -21.992 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: 136 Temperature: 1.000000 Total energy: -295.831773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.831773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.831773 (E_RNA) where: Base-Base interactions energy: -192.515 where: short stacking energy: -83.627 Base-Backbone interact. energy: -0.728 local terms energy: -102.589084 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -284.949083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.949083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.031269 (E_RNA) where: Base-Base interactions energy: -190.539 where: short stacking energy: -66.589 Base-Backbone interact. energy: -0.720 local terms energy: -93.772474 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -272.906795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.906795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.929948 (E_RNA) where: Base-Base interactions energy: -184.776 where: short stacking energy: -75.775 Base-Backbone interact. energy: -1.365 local terms energy: -86.788951 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.023 (S_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: 136 Temperature: 1.150000 Total energy: -230.411414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.411414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.413933 (E_RNA) where: Base-Base interactions energy: -142.998 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.200 local terms energy: -87.216613 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.003 (S_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: 136 Temperature: 1.200000 Total energy: -174.267000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.267000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.299402 (E_RNA) where: Base-Base interactions energy: -95.045 where: short stacking energy: -51.957 Base-Backbone interact. energy: -0.548 local terms energy: -78.705940 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -168.227125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.227125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.295953 (E_RNA) where: Base-Base interactions energy: -94.803 where: short stacking energy: -50.794 Base-Backbone interact. energy: 0.045 local terms energy: -73.537625 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -152.870197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.870197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.904929 (E_RNA) where: Base-Base interactions energy: -81.309 where: short stacking energy: -34.359 Base-Backbone interact. energy: -0.143 local terms energy: -71.452723 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -142.259435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.259435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.259435 (E_RNA) where: Base-Base interactions energy: -79.446 where: short stacking energy: -34.088 Base-Backbone interact. energy: -0.261 local terms energy: -62.552244 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -1.467 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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -311.949911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.949911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.970187 (E_RNA) where: Base-Base interactions energy: -204.590 where: short stacking energy: -97.294 Base-Backbone interact. energy: -0.407 local terms energy: -106.972989 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -299.206646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.206646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.228066 (E_RNA) where: Base-Base interactions energy: -203.959 where: short stacking energy: -87.657 Base-Backbone interact. energy: -0.735 local terms energy: -94.533917 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -300.301042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.301042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.357075 (E_RNA) where: Base-Base interactions energy: -206.916 where: short stacking energy: -77.601 Base-Backbone interact. energy: -0.370 local terms energy: -93.071927 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. 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: -296.019247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.019247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.019247 (E_RNA) where: Base-Base interactions energy: -201.685 where: short stacking energy: -79.736 Base-Backbone interact. energy: -0.323 local terms energy: -94.011197 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -253.971877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.971877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.971877 (E_RNA) where: Base-Base interactions energy: -164.091 where: short stacking energy: -62.258 Base-Backbone interact. energy: 0.603 local terms energy: -90.483494 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -14.178 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -253.128027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.128027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.176591 (E_RNA) where: Base-Base interactions energy: -164.154 where: short stacking energy: -68.604 Base-Backbone interact. energy: 1.032 local terms energy: -90.054577 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.049 (S_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: 137 Temperature: 1.200000 Total energy: -185.116507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.116507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.190049 (E_RNA) where: Base-Base interactions energy: -107.939 where: short stacking energy: -50.270 Base-Backbone interact. energy: -0.234 local terms energy: -77.017099 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -163.743362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.743362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.786629 (E_RNA) where: Base-Base interactions energy: -86.857 where: short stacking energy: -43.250 Base-Backbone interact. energy: 1.032 local terms energy: -77.961178 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -173.229451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.229451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.241856 (E_RNA) where: Base-Base interactions energy: -101.233 where: short stacking energy: -49.095 Base-Backbone interact. energy: -0.161 local terms energy: -71.848455 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -138.321846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.321846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.346123 (E_RNA) where: Base-Base interactions energy: -66.772 where: short stacking energy: -32.338 Base-Backbone interact. energy: -0.573 local terms energy: -71.001355 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -304.946475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.946475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.969263 (E_RNA) where: Base-Base interactions energy: -199.387 where: short stacking energy: -96.064 Base-Backbone interact. energy: -0.358 local terms energy: -105.223721 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -287.578905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.578905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.632436 (E_RNA) where: Base-Base interactions energy: -198.931 where: short stacking energy: -82.163 Base-Backbone interact. energy: -1.431 local terms energy: -87.269833 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -294.648337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.648337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.691406 (E_RNA) where: Base-Base interactions energy: -195.886 where: short stacking energy: -75.924 Base-Backbone interact. energy: -0.381 local terms energy: -98.424438 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.043 (S_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: 138 Temperature: 1.050000 Total energy: -289.274335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.274335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.612073 (E_RNA) where: Base-Base interactions energy: -206.665 where: short stacking energy: -78.191 Base-Backbone interact. energy: 1.051 local terms energy: -83.997895 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -280.314978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.314978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.314978 (E_RNA) where: Base-Base interactions energy: -184.166 where: short stacking energy: -76.507 Base-Backbone interact. energy: -0.213 local terms energy: -95.935738 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -19.635 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: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -246.184418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.184418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.184418 (E_RNA) where: Base-Base interactions energy: -165.156 where: short stacking energy: -62.366 Base-Backbone interact. energy: -0.129 local terms energy: -80.898621 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -170.458972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.458972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.458972 (E_RNA) where: Base-Base interactions energy: -103.705 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.510 local terms energy: -66.243937 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -8.775 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -161.791134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.791134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.858041 (E_RNA) where: Base-Base interactions energy: -92.145 where: short stacking energy: -46.152 Base-Backbone interact. energy: -0.054 local terms energy: -69.658583 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -148.519200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.519200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.599179 (E_RNA) where: Base-Base interactions energy: -84.523 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.173 local terms energy: -63.902815 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -151.171014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.171014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.171014 (E_RNA) where: Base-Base interactions energy: -83.682 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.710 local terms energy: -66.778173 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -0.189 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -307.550939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.550939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.639905 (E_RNA) where: Base-Base interactions energy: -195.469 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.256 local terms energy: -111.915132 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -296.991463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.991463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.031796 (E_RNA) where: Base-Base interactions energy: -197.594 where: short stacking energy: -91.751 Base-Backbone interact. energy: -0.178 local terms energy: -99.260433 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -301.879318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.879318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.951549 (E_RNA) where: Base-Base interactions energy: -199.142 where: short stacking energy: -72.968 Base-Backbone interact. energy: -0.955 local terms energy: -101.854086 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.072 (S_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: 139 Temperature: 1.050000 Total energy: -286.019696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.019696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.019696 (E_RNA) where: Base-Base interactions energy: -199.548 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.579 local terms energy: -85.892290 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -19.669 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: 139 Temperature: 1.100000 Total energy: -301.737427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.737427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.737427 (E_RNA) where: Base-Base interactions energy: -215.339 where: short stacking energy: -71.743 Base-Backbone interact. energy: -1.266 local terms energy: -85.132520 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -14.091 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -240.560753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.560753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.707180 (E_RNA) where: Base-Base interactions energy: -157.148 where: short stacking energy: -66.213 Base-Backbone interact. energy: -0.145 local terms energy: -83.413503 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -176.200621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.200621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.203322 (E_RNA) where: Base-Base interactions energy: -101.762 where: short stacking energy: -46.760 Base-Backbone interact. energy: -0.369 local terms energy: -74.071858 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -170.767201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.767201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.797701 (E_RNA) where: Base-Base interactions energy: -110.048 where: short stacking energy: -53.755 Base-Backbone interact. energy: 0.014 local terms energy: -60.763219 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -162.112847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.112847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.231265 (E_RNA) where: Base-Base interactions energy: -93.551 where: short stacking energy: -49.680 Base-Backbone interact. energy: 0.123 local terms energy: -68.803471 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -143.355840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.355840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.576750 (E_RNA) where: Base-Base interactions energy: -76.000 where: short stacking energy: -44.662 Base-Backbone interact. energy: -0.127 local terms energy: -67.449717 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -301.721285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.721285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.725110 (E_RNA) where: Base-Base interactions energy: -203.762 where: short stacking energy: -81.861 Base-Backbone interact. energy: -0.183 local terms energy: -97.780012 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.004 (S_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: 140 Temperature: 0.950000 Total energy: -315.817797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.817797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.961408 (E_RNA) where: Base-Base interactions energy: -205.724 where: short stacking energy: -103.988 Base-Backbone interact. energy: 0.172 local terms energy: -110.409171 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.144 (S_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: 140 Temperature: 1.000000 Total energy: -288.351507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.351507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.351507 (E_RNA) where: Base-Base interactions energy: -199.922 where: short stacking energy: -77.522 Base-Backbone interact. energy: -0.234 local terms energy: -88.195261 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -4.192 tors. eta vs tors. theta energy: -20.533 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: 140 Temperature: 1.050000 Total energy: -288.769315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.769315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.946367 (E_RNA) where: Base-Base interactions energy: -196.416 where: short stacking energy: -71.158 Base-Backbone interact. energy: -0.778 local terms energy: -91.752889 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.177 (S_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: 140 Temperature: 1.100000 Total energy: -296.795393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.795393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.859291 (E_RNA) where: Base-Base interactions energy: -212.938 where: short stacking energy: -69.642 Base-Backbone interact. energy: 0.299 local terms energy: -84.220059 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.064 (S_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: 140 Temperature: 1.150000 Total energy: -237.448416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.448416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.457139 (E_RNA) where: Base-Base interactions energy: -152.651 where: short stacking energy: -65.944 Base-Backbone interact. energy: -0.060 local terms energy: -84.746214 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.009 (S_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: 140 Temperature: 1.200000 Total energy: -158.380822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.380822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.471585 (E_RNA) where: Base-Base interactions energy: -94.673 where: short stacking energy: -49.268 Base-Backbone interact. energy: -1.203 local terms energy: -62.595830 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: 1.210 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -163.666591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.666591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.736634 (E_RNA) where: Base-Base interactions energy: -94.904 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.416 local terms energy: -68.417535 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -159.985655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.985655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.295829 (E_RNA) where: Base-Base interactions energy: -81.711 where: short stacking energy: -39.060 Base-Backbone interact. energy: -0.386 local terms energy: -78.199364 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -150.952694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.952694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.014127 (E_RNA) where: Base-Base interactions energy: -77.899 where: short stacking energy: -40.921 Base-Backbone interact. energy: -0.079 local terms energy: -73.036588 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -299.350369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.350369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.353710 (E_RNA) where: Base-Base interactions energy: -201.506 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.299 local terms energy: -97.548554 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -295.402518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.402518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.520202 (E_RNA) where: Base-Base interactions energy: -198.545 where: short stacking energy: -81.776 Base-Backbone interact. energy: -0.481 local terms energy: -96.493848 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.118 (S_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: 141 Temperature: 1.000000 Total energy: -289.555677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.555677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.555677 (E_RNA) where: Base-Base interactions energy: -203.806 where: short stacking energy: -94.597 Base-Backbone interact. energy: 0.559 local terms energy: -86.308615 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -23.068 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: 141 Temperature: 1.050000 Total energy: -280.646320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.646320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.660204 (E_RNA) where: Base-Base interactions energy: -196.756 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.833 local terms energy: -83.071546 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -287.735642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.735642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.735642 (E_RNA) where: Base-Base interactions energy: -198.794 where: short stacking energy: -72.354 Base-Backbone interact. energy: 0.661 local terms energy: -89.602149 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -22.581 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -239.392508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.392508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.409243 (E_RNA) where: Base-Base interactions energy: -179.854 where: short stacking energy: -62.968 Base-Backbone interact. energy: 0.216 local terms energy: -59.771974 where: bonds (distance) C4'-P energy: -10.644 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -12.357 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -178.905895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.905895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.092463 (E_RNA) where: Base-Base interactions energy: -106.440 where: short stacking energy: -59.876 Base-Backbone interact. energy: -0.259 local terms energy: -72.393432 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 0.187 (S_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: 141 Temperature: 1.250000 Total energy: -169.009152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.009152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.082102 (E_RNA) where: Base-Base interactions energy: -88.312 where: short stacking energy: -49.482 Base-Backbone interact. energy: -0.566 local terms energy: -80.203656 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.073 (S_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: 141 Temperature: 1.300000 Total energy: -164.587590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.587590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.652792 (E_RNA) where: Base-Base interactions energy: -96.224 where: short stacking energy: -54.877 Base-Backbone interact. energy: -0.009 local terms energy: -68.420303 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -3.010 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -145.543878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.543878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.565903 (E_RNA) where: Base-Base interactions energy: -79.722 where: short stacking energy: -43.050 Base-Backbone interact. energy: -0.450 local terms energy: -65.394447 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -299.053576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.053576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.109671 (E_RNA) where: Base-Base interactions energy: -200.430 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.380 local terms energy: -98.299596 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -298.640166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.640166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.664066 (E_RNA) where: Base-Base interactions energy: -197.491 where: short stacking energy: -84.949 Base-Backbone interact. energy: -0.176 local terms energy: -100.997063 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.024 (S_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: 142 Temperature: 1.000000 Total energy: -289.702961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.702961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.717379 (E_RNA) where: Base-Base interactions energy: -187.379 where: short stacking energy: -85.512 Base-Backbone interact. energy: -2.234 local terms energy: -100.104773 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.014 (S_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: 142 Temperature: 1.050000 Total energy: -293.139578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.139578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.156342 (E_RNA) where: Base-Base interactions energy: -212.804 where: short stacking energy: -80.075 Base-Backbone interact. energy: -1.085 local terms energy: -79.267464 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -280.566717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.566717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.690341 (E_RNA) where: Base-Base interactions energy: -192.885 where: short stacking energy: -74.970 Base-Backbone interact. energy: -0.440 local terms energy: -87.365651 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -246.383102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.383102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.461392 (E_RNA) where: Base-Base interactions energy: -155.519 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.911 local terms energy: -90.031546 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -189.330149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.330149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.477550 (E_RNA) where: Base-Base interactions energy: -106.108 where: short stacking energy: -65.692 Base-Backbone interact. energy: -0.247 local terms energy: -83.122767 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -165.637330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.637330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.845368 (E_RNA) where: Base-Base interactions energy: -88.831 where: short stacking energy: -52.069 Base-Backbone interact. energy: -0.040 local terms energy: -76.974524 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -158.191261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.191261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.191261 (E_RNA) where: Base-Base interactions energy: -80.505 where: short stacking energy: -40.966 Base-Backbone interact. energy: 0.284 local terms energy: -77.969752 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -152.859592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.859592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.869445 (E_RNA) where: Base-Base interactions energy: -85.716 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.708 local terms energy: -66.445283 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -3.960 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -323.900038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.900038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.003529 (E_RNA) where: Base-Base interactions energy: -225.857 where: short stacking energy: -88.515 Base-Backbone interact. energy: 0.463 local terms energy: -98.609191 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.103 (S_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: 143 Temperature: 0.950000 Total energy: -291.189208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.189208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.215041 (E_RNA) where: Base-Base interactions energy: -196.269 where: short stacking energy: -91.116 Base-Backbone interact. energy: -2.901 local terms energy: -92.044871 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -300.775463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.775463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.775463 (E_RNA) where: Base-Base interactions energy: -200.391 where: short stacking energy: -77.547 Base-Backbone interact. energy: -0.121 local terms energy: -100.263272 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -20.140 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: 143 Temperature: 1.050000 Total energy: -280.877852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.877852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.877852 (E_RNA) where: Base-Base interactions energy: -190.766 where: short stacking energy: -64.925 Base-Backbone interact. energy: -1.066 local terms energy: -89.045771 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -283.282145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.282145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.467017 (E_RNA) where: Base-Base interactions energy: -200.053 where: short stacking energy: -69.315 Base-Backbone interact. energy: -0.380 local terms energy: -83.034729 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -232.680555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.680555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.708851 (E_RNA) where: Base-Base interactions energy: -153.484 where: short stacking energy: -66.255 Base-Backbone interact. energy: -1.003 local terms energy: -78.221485 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -191.978519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.978519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.059639 (E_RNA) where: Base-Base interactions energy: -106.428 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.072 local terms energy: -85.560173 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -161.508233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.508233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.703331 (E_RNA) where: Base-Base interactions energy: -90.463 where: short stacking energy: -48.565 Base-Backbone interact. energy: -0.108 local terms energy: -71.133113 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -145.779317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.779317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.827718 (E_RNA) where: Base-Base interactions energy: -86.991 where: short stacking energy: -44.469 Base-Backbone interact. energy: -0.192 local terms energy: -58.644977 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.048 (S_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: 143 Temperature: 1.350000 Total energy: -149.173821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.173821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.975633 (E_RNA) where: Base-Base interactions energy: -84.423 where: short stacking energy: -36.098 Base-Backbone interact. energy: -0.619 local terms energy: -64.933596 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -327.132729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.132729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.136387 (E_RNA) where: Base-Base interactions energy: -224.190 where: short stacking energy: -94.937 Base-Backbone interact. energy: -0.082 local terms energy: -102.864419 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.004 (S_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: 144 Temperature: 0.950000 Total energy: -301.799289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.799289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.032586 (E_RNA) where: Base-Base interactions energy: -202.110 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.190 local terms energy: -99.732202 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -291.456245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.456245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.493942 (E_RNA) where: Base-Base interactions energy: -200.616 where: short stacking energy: -75.407 Base-Backbone interact. energy: -0.583 local terms energy: -90.294755 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.038 (S_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: 144 Temperature: 1.050000 Total energy: -277.081320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.081320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.222548 (E_RNA) where: Base-Base interactions energy: -178.048 where: short stacking energy: -85.953 Base-Backbone interact. energy: 0.755 local terms energy: -99.929344 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -276.202511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.202511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.238311 (E_RNA) where: Base-Base interactions energy: -178.410 where: short stacking energy: -77.348 Base-Backbone interact. energy: -0.515 local terms energy: -97.313648 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -241.399138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.399138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.443676 (E_RNA) where: Base-Base interactions energy: -155.197 where: short stacking energy: -64.796 Base-Backbone interact. energy: -0.201 local terms energy: -86.045200 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -177.070156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.070156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.153186 (E_RNA) where: Base-Base interactions energy: -96.289 where: short stacking energy: -63.890 Base-Backbone interact. energy: -0.125 local terms energy: -80.738700 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -158.145955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.145955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.162921 (E_RNA) where: Base-Base interactions energy: -83.919 where: short stacking energy: -54.349 Base-Backbone interact. energy: -0.080 local terms energy: -74.163031 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 0.017 (S_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: 144 Temperature: 1.300000 Total energy: -154.363436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.363436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.417310 (E_RNA) where: Base-Base interactions energy: -80.400 where: short stacking energy: -41.320 Base-Backbone interact. energy: -0.203 local terms energy: -73.814322 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -155.228491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.228491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.742462 (E_RNA) where: Base-Base interactions energy: -89.688 where: short stacking energy: -49.995 Base-Backbone interact. energy: 0.051 local terms energy: -66.105121 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -1.849 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -317.835765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.835765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.835765 (E_RNA) where: Base-Base interactions energy: -207.565 where: short stacking energy: -87.479 Base-Backbone interact. energy: -0.500 local terms energy: -109.770589 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -23.165 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -295.951853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.951853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.014230 (E_RNA) where: Base-Base interactions energy: -202.355 where: short stacking energy: -82.118 Base-Backbone interact. energy: -0.397 local terms energy: -93.261906 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.062 (S_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: 145 Temperature: 1.000000 Total energy: -284.298376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.298376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.389694 (E_RNA) where: Base-Base interactions energy: -191.637 where: short stacking energy: -67.849 Base-Backbone interact. energy: -0.980 local terms energy: -91.773474 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -288.347334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.347334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.359319 (E_RNA) where: Base-Base interactions energy: -193.857 where: short stacking energy: -62.513 Base-Backbone interact. energy: -0.688 local terms energy: -93.813860 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.012 (S_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: 145 Temperature: 1.100000 Total energy: -276.861344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.861344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.861344 (E_RNA) where: Base-Base interactions energy: -189.099 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.500 local terms energy: -87.262519 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -12.376 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: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -243.450134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.450134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.450134 (E_RNA) where: Base-Base interactions energy: -152.185 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.698 local terms energy: -90.567358 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -16.677 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: 145 Temperature: 1.200000 Total energy: -179.655924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.655924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.655924 (E_RNA) where: Base-Base interactions energy: -103.292 where: short stacking energy: -53.092 Base-Backbone interact. energy: 0.487 local terms energy: -76.851281 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -11.558 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: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -172.750721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.750721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.820499 (E_RNA) where: Base-Base interactions energy: -100.982 where: short stacking energy: -61.950 Base-Backbone interact. energy: -0.053 local terms energy: -71.785360 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.070 (S_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: 145 Temperature: 1.300000 Total energy: -165.272724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.272724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.351090 (E_RNA) where: Base-Base interactions energy: -90.447 where: short stacking energy: -49.999 Base-Backbone interact. energy: 1.596 local terms energy: -76.499894 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -147.414635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.414635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.261828 (E_RNA) where: Base-Base interactions energy: -85.453 where: short stacking energy: -48.316 Base-Backbone interact. energy: -0.027 local terms energy: -62.781288 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -314.754832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.754832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.754832 (E_RNA) where: Base-Base interactions energy: -216.317 where: short stacking energy: -97.752 Base-Backbone interact. energy: -0.293 local terms energy: -98.144661 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -22.506 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -313.813362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.813362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.813362 (E_RNA) where: Base-Base interactions energy: -205.234 where: short stacking energy: -90.925 Base-Backbone interact. energy: -0.274 local terms energy: -108.305192 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -25.747 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: 146 Temperature: 1.000000 Total energy: -301.764515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.783795 (E_RNA) where: Base-Base interactions energy: -201.089 where: short stacking energy: -76.472 Base-Backbone interact. energy: -0.457 local terms energy: -100.237828 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -273.039146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.039146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.197937 (E_RNA) where: Base-Base interactions energy: -184.719 where: short stacking energy: -71.139 Base-Backbone interact. energy: -1.805 local terms energy: -86.673347 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. 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: -252.115599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.115599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.115599 (E_RNA) where: Base-Base interactions energy: -166.286 where: short stacking energy: -73.072 Base-Backbone interact. energy: -0.137 local terms energy: -85.692114 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -18.696 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -273.556582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.556582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.576504 (E_RNA) where: Base-Base interactions energy: -187.663 where: short stacking energy: -71.018 Base-Backbone interact. energy: -1.885 local terms energy: -84.029322 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -179.725625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.725625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.744526 (E_RNA) where: Base-Base interactions energy: -105.016 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.127 local terms energy: -74.600927 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -172.881602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.881602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.050326 (E_RNA) where: Base-Base interactions energy: -104.366 where: short stacking energy: -58.972 Base-Backbone interact. energy: -0.302 local terms energy: -68.382309 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -165.666491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.666491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.670525 (E_RNA) where: Base-Base interactions energy: -99.385 where: short stacking energy: -50.834 Base-Backbone interact. energy: -0.164 local terms energy: -66.121729 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.004 (S_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: 146 Temperature: 1.350000 Total energy: -156.905191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.905191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.009430 (E_RNA) where: Base-Base interactions energy: -84.115 where: short stacking energy: -46.117 Base-Backbone interact. energy: 0.019 local terms energy: -72.913036 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -313.289817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.289817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.299284 (E_RNA) where: Base-Base interactions energy: -212.555 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.631 local terms energy: -100.112446 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -307.310898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.310898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.341437 (E_RNA) where: Base-Base interactions energy: -223.494 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.405 local terms energy: -83.442386 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -322.801813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.801813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.870154 (E_RNA) where: Base-Base interactions energy: -216.510 where: short stacking energy: -91.103 Base-Backbone interact. energy: -0.822 local terms energy: -105.538788 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -255.280664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.280664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.350101 (E_RNA) where: Base-Base interactions energy: -161.827 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.130 local terms energy: -93.393909 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -265.894033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.894033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.929971 (E_RNA) where: Base-Base interactions energy: -176.002 where: short stacking energy: -68.809 Base-Backbone interact. energy: -0.436 local terms energy: -89.492453 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.036 (S_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: 147 Temperature: 1.150000 Total energy: -273.278854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.278854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.309797 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -58.958 Base-Backbone interact. energy: -1.139 local terms energy: -78.077700 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -186.219379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.219379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.219482 (E_RNA) where: Base-Base interactions energy: -104.176 where: short stacking energy: -57.796 Base-Backbone interact. energy: -0.106 local terms energy: -81.937984 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -14.543 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: 147 Temperature: 1.250000 Total energy: -197.413723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.413723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.444461 (E_RNA) where: Base-Base interactions energy: -118.527 where: short stacking energy: -44.712 Base-Backbone interact. energy: -0.631 local terms energy: -78.286052 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -150.210782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.210782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.461220 (E_RNA) where: Base-Base interactions energy: -81.862 where: short stacking energy: -42.505 Base-Backbone interact. energy: 1.051 local terms energy: -69.650302 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.250 (S_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: 147 Temperature: 1.350000 Total energy: -148.303026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.303026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.338353 (E_RNA) where: Base-Base interactions energy: -86.578 where: short stacking energy: -48.727 Base-Backbone interact. energy: -0.138 local terms energy: -61.622065 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -320.154800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.154800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.271798 (E_RNA) where: Base-Base interactions energy: -224.936 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.519 local terms energy: -94.817448 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -294.690299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.690299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.730272 (E_RNA) where: Base-Base interactions energy: -198.544 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.380 local terms energy: -95.806116 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -305.738111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.738111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.827430 (E_RNA) where: Base-Base interactions energy: -207.633 where: short stacking energy: -89.033 Base-Backbone interact. energy: -0.696 local terms energy: -97.497761 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -250.501610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.501610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.539578 (E_RNA) where: Base-Base interactions energy: -170.882 where: short stacking energy: -59.653 Base-Backbone interact. energy: -0.509 local terms energy: -79.149469 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: 0.038 (S_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: 148 Temperature: 1.100000 Total energy: -287.813632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.813632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.815406 (E_RNA) where: Base-Base interactions energy: -203.144 where: short stacking energy: -77.993 Base-Backbone interact. energy: -0.997 local terms energy: -83.674228 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: 1.366 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -266.946768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.946768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.946768 (E_RNA) where: Base-Base interactions energy: -180.257 where: short stacking energy: -78.333 Base-Backbone interact. energy: -1.112 local terms energy: -85.577537 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -20.785 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: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -193.454782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.454782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.472703 (E_RNA) where: Base-Base interactions energy: -129.691 where: short stacking energy: -42.712 Base-Backbone interact. energy: 2.026 local terms energy: -65.807842 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.018 (S_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: 148 Temperature: 1.250000 Total energy: -169.631302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.631302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.017028 (E_RNA) where: Base-Base interactions energy: -91.370 where: short stacking energy: -52.963 Base-Backbone interact. energy: -0.062 local terms energy: -78.584865 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -166.735703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.735703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.798255 (E_RNA) where: Base-Base interactions energy: -89.150 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.241 local terms energy: -77.407349 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.063 (S_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: 148 Temperature: 1.350000 Total energy: -147.351898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.351898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.351898 (E_RNA) where: Base-Base interactions energy: -83.118 where: short stacking energy: -43.166 Base-Backbone interact. energy: 1.205 local terms energy: -65.439428 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -5.258 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: 149 Temperature: 0.900000 Total energy: -310.678120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.678120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.692933 (E_RNA) where: Base-Base interactions energy: -226.216 where: short stacking energy: -78.879 Base-Backbone interact. energy: -0.079 local terms energy: -84.398105 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -288.776201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.776201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.776201 (E_RNA) where: Base-Base interactions energy: -194.570 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.420 local terms energy: -93.785753 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -15.743 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -285.866763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.866763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.913391 (E_RNA) where: Base-Base interactions energy: -196.991 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.494 local terms energy: -88.428475 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -295.181805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.181805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.181805 (E_RNA) where: Base-Base interactions energy: -206.802 where: short stacking energy: -82.332 Base-Backbone interact. energy: -0.409 local terms energy: -87.970043 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -19.966 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -271.011694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.011694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.016203 (E_RNA) where: Base-Base interactions energy: -178.449 where: short stacking energy: -68.394 Base-Backbone interact. energy: -0.300 local terms energy: -92.267396 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. 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: -250.010603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.010603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.027389 (E_RNA) where: Base-Base interactions energy: -160.888 where: short stacking energy: -70.750 Base-Backbone interact. energy: -0.324 local terms energy: -88.816116 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -176.412460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.412460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.603803 (E_RNA) where: Base-Base interactions energy: -107.388 where: short stacking energy: -38.418 Base-Backbone interact. energy: 0.100 local terms energy: -69.315225 where: bonds (distance) C4'-P energy: -8.281 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.191 (S_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: 149 Temperature: 1.250000 Total energy: -171.139044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.139044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.187750 (E_RNA) where: Base-Base interactions energy: -94.047 where: short stacking energy: -46.235 Base-Backbone interact. energy: 0.986 local terms energy: -78.127218 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -159.687521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.687521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.717231 (E_RNA) where: Base-Base interactions energy: -85.922 where: short stacking energy: -47.509 Base-Backbone interact. energy: -0.044 local terms energy: -73.750554 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 0.030 (S_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: 149 Temperature: 1.350000 Total energy: -145.800178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.800178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.918822 (E_RNA) where: Base-Base interactions energy: -67.704 where: short stacking energy: -25.471 Base-Backbone interact. energy: 0.058 local terms energy: -78.273566 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -312.244566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.244566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.244566 (E_RNA) where: Base-Base interactions energy: -211.649 where: short stacking energy: -85.248 Base-Backbone interact. energy: -2.871 local terms energy: -97.725020 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -19.006 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -297.659669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.659669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.736126 (E_RNA) where: Base-Base interactions energy: -204.128 where: short stacking energy: -79.225 Base-Backbone interact. energy: -0.449 local terms energy: -93.158532 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.076 (S_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: 150 Temperature: 1.000000 Total energy: -299.643727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.643727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.674930 (E_RNA) where: Base-Base interactions energy: -208.337 where: short stacking energy: -71.630 Base-Backbone interact. energy: -0.383 local terms energy: -90.954648 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -280.070698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.070698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.070698 (E_RNA) where: Base-Base interactions energy: -205.784 where: short stacking energy: -76.271 Base-Backbone interact. energy: 0.156 local terms energy: -74.442774 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -15.450 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -280.447518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.447518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.523442 (E_RNA) where: Base-Base interactions energy: -187.879 where: short stacking energy: -77.343 Base-Backbone interact. energy: -0.260 local terms energy: -92.384337 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. 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: -270.790179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.790179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.806866 (E_RNA) where: Base-Base interactions energy: -184.779 where: short stacking energy: -62.011 Base-Backbone interact. energy: 0.118 local terms energy: -86.146435 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -174.594640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.594640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.594640 (E_RNA) where: Base-Base interactions energy: -107.728 where: short stacking energy: -42.126 Base-Backbone interact. energy: -0.268 local terms energy: -66.598651 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -8.635 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: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -159.202386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.202386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.393142 (E_RNA) where: Base-Base interactions energy: -91.884 where: short stacking energy: -45.707 Base-Backbone interact. energy: -0.420 local terms energy: -67.089482 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -157.679809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.679809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.709220 (E_RNA) where: Base-Base interactions energy: -88.354 where: short stacking energy: -45.593 Base-Backbone interact. energy: -0.161 local terms energy: -69.194232 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -0.008 Dist. restrs. and SS energy: 0.029 (S_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: 150 Temperature: 1.350000 Total energy: -153.037886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.037886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.072521 (E_RNA) where: Base-Base interactions energy: -87.848 where: short stacking energy: -42.521 Base-Backbone interact. energy: 1.783 local terms energy: -67.007302 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -303.661804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.661804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.722114 (E_RNA) where: Base-Base interactions energy: -215.481 where: short stacking energy: -77.188 Base-Backbone interact. energy: -0.804 local terms energy: -87.437052 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -307.519173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.519173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.589136 (E_RNA) where: Base-Base interactions energy: -207.285 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.485 local terms energy: -99.818443 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.070 (S_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: 151 Temperature: 1.000000 Total energy: -319.806892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.806892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.829588 (E_RNA) where: Base-Base interactions energy: -222.226 where: short stacking energy: -76.779 Base-Backbone interact. energy: -0.728 local terms energy: -96.875682 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -282.561732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.561732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.561732 (E_RNA) where: Base-Base interactions energy: -195.294 where: short stacking energy: -70.662 Base-Backbone interact. energy: -0.241 local terms energy: -87.027227 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -13.625 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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -283.332956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.332956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.332956 (E_RNA) where: Base-Base interactions energy: -194.727 where: short stacking energy: -71.937 Base-Backbone interact. energy: -0.358 local terms energy: -88.247714 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -19.928 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: 151 Temperature: 1.150000 Total energy: -177.272939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.272939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.300197 (E_RNA) where: Base-Base interactions energy: -107.479 where: short stacking energy: -45.414 Base-Backbone interact. energy: -0.244 local terms energy: -69.577130 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -266.718052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.718052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.985696 (E_RNA) where: Base-Base interactions energy: -192.456 where: short stacking energy: -65.860 Base-Backbone interact. energy: 1.825 local terms energy: -76.354576 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -167.888794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.888794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.973536 (E_RNA) where: Base-Base interactions energy: -91.141 where: short stacking energy: -40.646 Base-Backbone interact. energy: 1.060 local terms energy: -77.893258 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -147.357422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.357422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.473338 (E_RNA) where: Base-Base interactions energy: -76.230 where: short stacking energy: -32.399 Base-Backbone interact. energy: -0.644 local terms energy: -70.599824 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.116 (S_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: 151 Temperature: 1.350000 Total energy: -142.343269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.343269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.475222 (E_RNA) where: Base-Base interactions energy: -81.049 where: short stacking energy: -38.859 Base-Backbone interact. energy: -0.158 local terms energy: -61.268244 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -297.522040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.522040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.619558 (E_RNA) where: Base-Base interactions energy: -201.705 where: short stacking energy: -81.663 Base-Backbone interact. energy: -1.933 local terms energy: -93.981818 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -298.184974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.184974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.269281 (E_RNA) where: Base-Base interactions energy: -201.905 where: short stacking energy: -82.128 Base-Backbone interact. energy: -1.206 local terms energy: -95.158294 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -317.185865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.185865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.225877 (E_RNA) where: Base-Base interactions energy: -222.363 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.530 local terms energy: -94.332701 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.040 (S_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: 152 Temperature: 1.050000 Total energy: -286.612764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.612764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.612764 (E_RNA) where: Base-Base interactions energy: -201.945 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.649 local terms energy: -84.018287 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -11.329 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -263.520441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.520441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.535955 (E_RNA) where: Base-Base interactions energy: -181.636 where: short stacking energy: -70.514 Base-Backbone interact. energy: -0.822 local terms energy: -81.077668 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -2.264 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -202.030475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.030475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.030475 (E_RNA) where: Base-Base interactions energy: -123.103 where: short stacking energy: -48.252 Base-Backbone interact. energy: -0.536 local terms energy: -78.391017 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -11.338 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: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -254.531938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.531938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.924082 (E_RNA) where: Base-Base interactions energy: -184.724 where: short stacking energy: -59.564 Base-Backbone interact. energy: -1.407 local terms energy: -68.793354 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -204.759467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.759467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.358774 (E_RNA) where: Base-Base interactions energy: -132.756 where: short stacking energy: -43.948 Base-Backbone interact. energy: 0.222 local terms energy: -72.824775 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -12.355 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -167.784019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.784019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.784019 (E_RNA) where: Base-Base interactions energy: -93.964 where: short stacking energy: -52.376 Base-Backbone interact. energy: -0.138 local terms energy: -73.682357 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -153.128953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.128953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.253042 (E_RNA) where: Base-Base interactions energy: -89.828 where: short stacking energy: -47.906 Base-Backbone interact. energy: -0.834 local terms energy: -62.591885 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -2.430 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -311.354864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.354864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.419400 (E_RNA) where: Base-Base interactions energy: -205.389 where: short stacking energy: -81.025 Base-Backbone interact. energy: -0.903 local terms energy: -105.127071 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -321.318524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.318524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.348477 (E_RNA) where: Base-Base interactions energy: -218.837 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.244 local terms energy: -102.267957 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -285.118288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.118288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.118288 (E_RNA) where: Base-Base interactions energy: -192.019 where: short stacking energy: -66.561 Base-Backbone interact. energy: -0.791 local terms energy: -92.308771 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -288.667892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.667892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.705371 (E_RNA) where: Base-Base interactions energy: -211.396 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.119 local terms energy: -77.190005 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. 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: -267.059457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.059457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.059457 (E_RNA) where: Base-Base interactions energy: -178.433 where: short stacking energy: -70.324 Base-Backbone interact. energy: -0.701 local terms energy: -87.925153 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -16.744 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -270.734510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.734510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.734510 (E_RNA) where: Base-Base interactions energy: -182.079 where: short stacking energy: -67.811 Base-Backbone interact. energy: -1.144 local terms energy: -87.511017 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -218.507830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.507830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.603003 (E_RNA) where: Base-Base interactions energy: -128.613 where: short stacking energy: -57.003 Base-Backbone interact. energy: -0.068 local terms energy: -89.922408 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.095 (S_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: -164.543610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.543610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.564872 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -48.549 Base-Backbone interact. energy: -0.944 local terms energy: -72.744064 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -174.835805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.835805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.893434 (E_RNA) where: Base-Base interactions energy: -102.598 where: short stacking energy: -60.825 Base-Backbone interact. energy: -0.095 local terms energy: -72.200207 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.058 (S_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: 153 Temperature: 1.350000 Total energy: -150.673229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.673229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.684853 (E_RNA) where: Base-Base interactions energy: -88.435 where: short stacking energy: -53.498 Base-Backbone interact. energy: 1.374 local terms energy: -63.623579 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -2.872 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -321.733073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.733073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.087479 (E_RNA) where: Base-Base interactions energy: -221.607 where: short stacking energy: -81.770 Base-Backbone interact. energy: 0.151 local terms energy: -100.631541 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. 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: -293.745393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.745393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178949 (E_RNA) where: Base-Base interactions energy: -207.257 where: short stacking energy: -79.962 Base-Backbone interact. energy: -1.265 local terms energy: -85.656598 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -291.136025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.136025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.139665 (E_RNA) where: Base-Base interactions energy: -199.206 where: short stacking energy: -79.275 Base-Backbone interact. energy: 0.684 local terms energy: -92.617778 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -278.168219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.168219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.177568 (E_RNA) where: Base-Base interactions energy: -195.300 where: short stacking energy: -68.285 Base-Backbone interact. energy: -0.470 local terms energy: -82.407148 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.009 (S_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: 154 Temperature: 1.100000 Total energy: -279.923593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.923593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.131035 (E_RNA) where: Base-Base interactions energy: -194.610 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.048 local terms energy: -85.473414 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.207 (S_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: -261.134998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.134998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.232001 (E_RNA) where: Base-Base interactions energy: -172.158 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.678 local terms energy: -88.396360 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -224.449201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.449201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.473535 (E_RNA) where: Base-Base interactions energy: -152.942 where: short stacking energy: -60.337 Base-Backbone interact. energy: -0.509 local terms energy: -71.022550 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.024 (S_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: 154 Temperature: 1.250000 Total energy: -163.315431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.315431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.323949 (E_RNA) where: Base-Base interactions energy: -96.279 where: short stacking energy: -50.215 Base-Backbone interact. energy: -0.357 local terms energy: -66.687722 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.009 (S_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: 154 Temperature: 1.300000 Total energy: -157.030191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.030191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.050978 (E_RNA) where: Base-Base interactions energy: -87.752 where: short stacking energy: -40.146 Base-Backbone interact. energy: -0.805 local terms energy: -68.493739 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -147.312859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.312859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.629137 (E_RNA) where: Base-Base interactions energy: -78.715 where: short stacking energy: -41.110 Base-Backbone interact. energy: -0.453 local terms energy: -68.461000 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -321.153909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.153909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.190534 (E_RNA) where: Base-Base interactions energy: -220.437 where: short stacking energy: -79.045 Base-Backbone interact. energy: 0.303 local terms energy: -101.056295 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -296.468046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.468046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.509577 (E_RNA) where: Base-Base interactions energy: -206.006 where: short stacking energy: -69.241 Base-Backbone interact. energy: -0.616 local terms energy: -89.887131 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -293.965101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.965101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.965101 (E_RNA) where: Base-Base interactions energy: -207.468 where: short stacking energy: -83.034 Base-Backbone interact. energy: -0.662 local terms energy: -85.834682 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -18.307 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: 155 Temperature: 1.050000 Total energy: -294.857134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.857134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.899127 (E_RNA) where: Base-Base interactions energy: -199.246 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.346 local terms energy: -95.307047 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.042 (S_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: 155 Temperature: 1.100000 Total energy: -290.844665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.844665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.856505 (E_RNA) where: Base-Base interactions energy: -208.015 where: short stacking energy: -72.910 Base-Backbone interact. energy: -0.220 local terms energy: -82.621238 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 0.012 (S_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: -256.400412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.400412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.464859 (E_RNA) where: Base-Base interactions energy: -172.753 where: short stacking energy: -68.655 Base-Backbone interact. energy: 0.498 local terms energy: -84.209936 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -229.412870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.412870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.591982 (E_RNA) where: Base-Base interactions energy: -139.302 where: short stacking energy: -61.242 Base-Backbone interact. energy: 0.146 local terms energy: -90.435898 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -12.198 Dist. restrs. and SS energy: 0.179 (S_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: 155 Temperature: 1.250000 Total energy: -226.583240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.583240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.759858 (E_RNA) where: Base-Base interactions energy: -133.967 where: short stacking energy: -67.135 Base-Backbone interact. energy: -0.385 local terms energy: -92.408658 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -168.451382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.451382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.451987 (E_RNA) where: Base-Base interactions energy: -95.319 where: short stacking energy: -54.175 Base-Backbone interact. energy: -0.717 local terms energy: -72.415195 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -143.345011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.345011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.795170 (E_RNA) where: Base-Base interactions energy: -67.776 where: short stacking energy: -37.254 Base-Backbone interact. energy: 0.557 local terms energy: -77.576796 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -319.731292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.731292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.731292 (E_RNA) where: Base-Base interactions energy: -220.683 where: short stacking energy: -84.287 Base-Backbone interact. energy: -0.939 local terms energy: -98.109831 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -20.174 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -306.415362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.415362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.426776 (E_RNA) where: Base-Base interactions energy: -217.201 where: short stacking energy: -72.723 Base-Backbone interact. energy: 0.248 local terms energy: -89.474620 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -294.120323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.120323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.224476 (E_RNA) where: Base-Base interactions energy: -204.165 where: short stacking energy: -73.718 Base-Backbone interact. energy: -0.772 local terms energy: -89.287344 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -281.277776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.277776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.365082 (E_RNA) where: Base-Base interactions energy: -199.212 where: short stacking energy: -85.996 Base-Backbone interact. energy: -0.484 local terms energy: -81.668894 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -1.308 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 0.087 (S_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: 156 Temperature: 1.100000 Total energy: -283.611253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.611253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.688902 (E_RNA) where: Base-Base interactions energy: -191.421 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.400 local terms energy: -91.867460 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.078 (S_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: -248.133000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.133000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.135741 (E_RNA) where: Base-Base interactions energy: -175.359 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.227 local terms energy: -72.550510 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.003 (S_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: 156 Temperature: 1.200000 Total energy: -175.039260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.039260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.050151 (E_RNA) where: Base-Base interactions energy: -98.467 where: short stacking energy: -46.141 Base-Backbone interact. energy: -0.319 local terms energy: -76.264378 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -191.562698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.562698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.809990 (E_RNA) where: Base-Base interactions energy: -117.745 where: short stacking energy: -38.945 Base-Backbone interact. energy: -1.064 local terms energy: -73.001066 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -158.203848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.203848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.271472 (E_RNA) where: Base-Base interactions energy: -92.132 where: short stacking energy: -47.948 Base-Backbone interact. energy: -0.069 local terms energy: -66.070467 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -158.861310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.861310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.021588 (E_RNA) where: Base-Base interactions energy: -108.800 where: short stacking energy: -33.555 Base-Backbone interact. energy: -0.735 local terms energy: -49.486545 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -6.758 flat angles P-C4'-P energy: -0.232 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -327.980204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.980204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.987461 (E_RNA) where: Base-Base interactions energy: -234.556 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.687 local terms energy: -92.744405 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -302.516066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.516066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.540089 (E_RNA) where: Base-Base interactions energy: -214.271 where: short stacking energy: -77.358 Base-Backbone interact. energy: -0.665 local terms energy: -87.604816 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -289.536322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.536322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.537991 (E_RNA) where: Base-Base interactions energy: -195.385 where: short stacking energy: -67.587 Base-Backbone interact. energy: -0.629 local terms energy: -93.523366 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -318.588479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.588479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.588479 (E_RNA) where: Base-Base interactions energy: -220.950 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.484 local terms energy: -97.154040 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -274.948737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.948737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.001451 (E_RNA) where: Base-Base interactions energy: -189.054 where: short stacking energy: -72.741 Base-Backbone interact. energy: -0.810 local terms energy: -85.137538 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -189.035931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.035931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.035931 (E_RNA) where: Base-Base interactions energy: -103.395 where: short stacking energy: -59.026 Base-Backbone interact. energy: -0.088 local terms energy: -85.552893 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -14.704 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -234.937468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.937468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.940264 (E_RNA) where: Base-Base interactions energy: -153.811 where: short stacking energy: -53.195 Base-Backbone interact. energy: -0.263 local terms energy: -80.866206 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -163.785637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.785637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.909569 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -48.792 Base-Backbone interact. energy: 0.293 local terms energy: -78.931161 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. 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: -155.199885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.199885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.286093 (E_RNA) where: Base-Base interactions energy: -90.487 where: short stacking energy: -42.470 Base-Backbone interact. energy: -0.394 local terms energy: -64.405461 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -176.295061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.295061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.320396 (E_RNA) where: Base-Base interactions energy: -95.268 where: short stacking energy: -51.877 Base-Backbone interact. energy: -0.501 local terms energy: -80.551907 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -323.354745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.354745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.354745 (E_RNA) where: Base-Base interactions energy: -222.553 where: short stacking energy: -88.739 Base-Backbone interact. energy: -0.410 local terms energy: -100.391384 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -22.789 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: 158 Temperature: 0.950000 Total energy: -306.908788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.908788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.984022 (E_RNA) where: Base-Base interactions energy: -213.278 where: short stacking energy: -81.941 Base-Backbone interact. energy: -0.549 local terms energy: -93.157144 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -314.291240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.291240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.291240 (E_RNA) where: Base-Base interactions energy: -223.542 where: short stacking energy: -73.699 Base-Backbone interact. energy: -0.429 local terms energy: -90.320001 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -20.649 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -290.599117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.599117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.812780 (E_RNA) where: Base-Base interactions energy: -196.271 where: short stacking energy: -77.877 Base-Backbone interact. energy: 1.220 local terms energy: -95.761765 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -280.715381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.715381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.715381 (E_RNA) where: Base-Base interactions energy: -198.164 where: short stacking energy: -75.182 Base-Backbone interact. energy: 0.935 local terms energy: -83.486185 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -21.464 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: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -179.599165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.599165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.599165 (E_RNA) where: Base-Base interactions energy: -96.666 where: short stacking energy: -57.194 Base-Backbone interact. energy: -0.111 local terms energy: -82.822381 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -7.529 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -243.014553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.014553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.278003 (E_RNA) where: Base-Base interactions energy: -161.025 where: short stacking energy: -55.286 Base-Backbone interact. energy: -0.205 local terms energy: -82.047614 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -169.470177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.470177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.815188 (E_RNA) where: Base-Base interactions energy: -90.322 where: short stacking energy: -57.329 Base-Backbone interact. energy: -0.195 local terms energy: -79.298080 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -178.928578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.928578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.131667 (E_RNA) where: Base-Base interactions energy: -104.731 where: short stacking energy: -40.771 Base-Backbone interact. energy: -0.292 local terms energy: -74.108729 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -162.131550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.131550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.143523 (E_RNA) where: Base-Base interactions energy: -88.618 where: short stacking energy: -50.748 Base-Backbone interact. energy: -0.009 local terms energy: -73.516438 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -330.305506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.305506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.305506 (E_RNA) where: Base-Base interactions energy: -233.453 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.337 local terms energy: -96.516407 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -23.392 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: 159 Temperature: 0.950000 Total energy: -300.086023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.086023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.086023 (E_RNA) where: Base-Base interactions energy: -202.913 where: short stacking energy: -81.624 Base-Backbone interact. energy: -1.301 local terms energy: -95.872111 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -19.906 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: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -304.532936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.532936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.609827 (E_RNA) where: Base-Base interactions energy: -219.566 where: short stacking energy: -78.057 Base-Backbone interact. energy: -0.593 local terms energy: -84.451469 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -280.473365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.473365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.560836 (E_RNA) where: Base-Base interactions energy: -179.698 where: short stacking energy: -83.063 Base-Backbone interact. energy: 0.617 local terms energy: -101.479439 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -278.009458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.009458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.009458 (E_RNA) where: Base-Base interactions energy: -202.363 where: short stacking energy: -74.708 Base-Backbone interact. energy: -0.325 local terms energy: -75.321638 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -18.230 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: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -257.637569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.637569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.711527 (E_RNA) where: Base-Base interactions energy: -168.985 where: short stacking energy: -66.442 Base-Backbone interact. energy: 1.409 local terms energy: -90.135536 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.074 (S_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: 159 Temperature: 1.200000 Total energy: -175.329604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.329604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.346756 (E_RNA) where: Base-Base interactions energy: -99.688 where: short stacking energy: -61.487 Base-Backbone interact. energy: -0.241 local terms energy: -75.417782 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -170.766783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.766783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.148485 (E_RNA) where: Base-Base interactions energy: -92.094 where: short stacking energy: -39.367 Base-Backbone interact. energy: -0.765 local terms energy: -78.288936 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -168.719417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.719417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.753523 (E_RNA) where: Base-Base interactions energy: -100.869 where: short stacking energy: -57.215 Base-Backbone interact. energy: 4.626 local terms energy: -72.509977 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -151.048961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.048961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.085110 (E_RNA) where: Base-Base interactions energy: -79.066 where: short stacking energy: -33.923 Base-Backbone interact. energy: -0.355 local terms energy: -71.664326 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -305.104987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.104987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.104987 (E_RNA) where: Base-Base interactions energy: -203.182 where: short stacking energy: -74.212 Base-Backbone interact. energy: -0.648 local terms energy: -101.275414 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -19.523 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -319.148864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.148864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.199422 (E_RNA) where: Base-Base interactions energy: -228.379 where: short stacking energy: -85.178 Base-Backbone interact. energy: 0.193 local terms energy: -91.012915 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -322.246225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.246225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.276332 (E_RNA) where: Base-Base interactions energy: -226.581 where: short stacking energy: -79.794 Base-Backbone interact. energy: 2.504 local terms energy: -98.199555 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -282.010279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.010279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.010279 (E_RNA) where: Base-Base interactions energy: -190.845 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.183 local terms energy: -90.982631 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -19.599 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: 160 Temperature: 1.100000 Total energy: -280.585038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.585038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.590157 (E_RNA) where: Base-Base interactions energy: -190.564 where: short stacking energy: -68.317 Base-Backbone interact. energy: -1.074 local terms energy: -88.951315 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -251.143477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.143477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.143477 (E_RNA) where: Base-Base interactions energy: -165.754 where: short stacking energy: -65.662 Base-Backbone interact. energy: 1.400 local terms energy: -86.789781 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -15.977 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: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -176.433163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.433163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.453856 (E_RNA) where: Base-Base interactions energy: -102.539 where: short stacking energy: -54.354 Base-Backbone interact. energy: 0.088 local terms energy: -74.002401 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.021 (S_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: 160 Temperature: 1.250000 Total energy: -162.152541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.152541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.189748 (E_RNA) where: Base-Base interactions energy: -91.079 where: short stacking energy: -49.339 Base-Backbone interact. energy: 1.800 local terms energy: -72.910486 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -163.484582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.484582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.538216 (E_RNA) where: Base-Base interactions energy: -80.701 where: short stacking energy: -52.171 Base-Backbone interact. energy: -0.701 local terms energy: -82.135648 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -151.507040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.507040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.507040 (E_RNA) where: Base-Base interactions energy: -77.344 where: short stacking energy: -35.086 Base-Backbone interact. energy: -0.235 local terms energy: -73.928229 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -6.477 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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -308.723328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.723328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.723328 (E_RNA) where: Base-Base interactions energy: -215.083 where: short stacking energy: -79.766 Base-Backbone interact. energy: -0.397 local terms energy: -93.243426 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -321.207602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.207602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.597817 (E_RNA) where: Base-Base interactions energy: -226.751 where: short stacking energy: -87.928 Base-Backbone interact. energy: 0.005 local terms energy: -94.851570 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -311.766511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.766511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.782604 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -82.460 Base-Backbone interact. energy: 2.528 local terms energy: -89.910410 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -289.275887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.275887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.311109 (E_RNA) where: Base-Base interactions energy: -199.584 where: short stacking energy: -78.906 Base-Backbone interact. energy: -0.430 local terms energy: -89.297028 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -276.984535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.984535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.984535 (E_RNA) where: Base-Base interactions energy: -181.841 where: short stacking energy: -67.139 Base-Backbone interact. energy: -1.530 local terms energy: -93.613445 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -17.764 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -235.193018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.193018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.415269 (E_RNA) where: Base-Base interactions energy: -158.588 where: short stacking energy: -66.855 Base-Backbone interact. energy: -0.808 local terms energy: -76.019602 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.222 (S_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: 161 Temperature: 1.200000 Total energy: -175.007773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.007773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.234931 (E_RNA) where: Base-Base interactions energy: -89.432 where: short stacking energy: -49.100 Base-Backbone interact. energy: -0.298 local terms energy: -85.504544 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -158.861844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.861844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.861844 (E_RNA) where: Base-Base interactions energy: -87.860 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.186 local terms energy: -70.815850 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -7.971 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: 161 Temperature: 1.300000 Total energy: -155.981222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.981222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.012465 (E_RNA) where: Base-Base interactions energy: -74.382 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.512 local terms energy: -81.118027 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -143.760029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.760029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.965026 (E_RNA) where: Base-Base interactions energy: -83.641 where: short stacking energy: -47.614 Base-Backbone interact. energy: -0.321 local terms energy: -60.003322 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -319.736710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.736710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.736710 (E_RNA) where: Base-Base interactions energy: -225.920 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.783 local terms energy: -93.033700 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -17.355 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: 162 Temperature: 0.950000 Total energy: -297.195733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.195733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.198187 (E_RNA) where: Base-Base interactions energy: -208.175 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.403 local terms energy: -88.620215 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -302.286913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.286913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.315648 (E_RNA) where: Base-Base interactions energy: -209.487 where: short stacking energy: -70.678 Base-Backbone interact. energy: -0.399 local terms energy: -92.429085 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.029 (S_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: 162 Temperature: 1.050000 Total energy: -307.326091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.326091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.326091 (E_RNA) where: Base-Base interactions energy: -212.718 where: short stacking energy: -74.739 Base-Backbone interact. energy: -0.100 local terms energy: -94.508415 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -278.579389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.579389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.737545 (E_RNA) where: Base-Base interactions energy: -176.449 where: short stacking energy: -71.959 Base-Backbone interact. energy: -0.043 local terms energy: -102.245106 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.158 (S_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: -241.650186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.650186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.766250 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -62.782 Base-Backbone interact. energy: -0.064 local terms energy: -93.261199 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -175.099652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.099652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.099652 (E_RNA) where: Base-Base interactions energy: -103.910 where: short stacking energy: -60.678 Base-Backbone interact. energy: 1.433 local terms energy: -72.622543 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -1.217 tors. eta vs tors. theta energy: -13.070 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: 162 Temperature: 1.250000 Total energy: -167.376313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.376313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.949412 (E_RNA) where: Base-Base interactions energy: -99.088 where: short stacking energy: -48.572 Base-Backbone interact. energy: -0.126 local terms energy: -68.734909 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 0.573 (S_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: 162 Temperature: 1.300000 Total energy: -161.737926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.737926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.737926 (E_RNA) where: Base-Base interactions energy: -89.456 where: short stacking energy: -51.545 Base-Backbone interact. energy: -0.108 local terms energy: -72.174134 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: -13.797 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -146.590762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.590762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.658361 (E_RNA) where: Base-Base interactions energy: -77.783 where: short stacking energy: -41.939 Base-Backbone interact. energy: 2.053 local terms energy: -70.928911 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -329.967700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.967700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.016011 (E_RNA) where: Base-Base interactions energy: -248.605 where: short stacking energy: -80.003 Base-Backbone interact. energy: -0.162 local terms energy: -81.248947 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -296.878418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.878418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.886207 (E_RNA) where: Base-Base interactions energy: -212.310 where: short stacking energy: -80.345 Base-Backbone interact. energy: -0.392 local terms energy: -84.183569 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.008 (S_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: 163 Temperature: 1.000000 Total energy: -288.312950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.312950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.343209 (E_RNA) where: Base-Base interactions energy: -202.782 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.304 local terms energy: -85.257489 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.030 (S_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: 163 Temperature: 1.050000 Total energy: -307.543489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.543489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.543489 (E_RNA) where: Base-Base interactions energy: -208.367 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.743 local terms energy: -98.433716 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -290.908556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.908556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.908556 (E_RNA) where: Base-Base interactions energy: -184.145 where: short stacking energy: -89.798 Base-Backbone interact. energy: -0.323 local terms energy: -106.440863 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -28.210 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -249.732410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.732410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.050237 (E_RNA) where: Base-Base interactions energy: -159.401 where: short stacking energy: -75.273 Base-Backbone interact. energy: 0.796 local terms energy: -91.445391 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -182.109894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.109894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.120637 (E_RNA) where: Base-Base interactions energy: -108.462 where: short stacking energy: -47.523 Base-Backbone interact. energy: -0.221 local terms energy: -73.436929 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.011 (S_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: 163 Temperature: 1.250000 Total energy: -175.730882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.730882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.745594 (E_RNA) where: Base-Base interactions energy: -98.658 where: short stacking energy: -57.586 Base-Backbone interact. energy: -0.752 local terms energy: -76.335976 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -172.449251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.449251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.025579 (E_RNA) where: Base-Base interactions energy: -95.996 where: short stacking energy: -58.877 Base-Backbone interact. energy: -0.325 local terms energy: -76.705228 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.576 (S_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: 163 Temperature: 1.350000 Total energy: -165.343769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.343769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.343769 (E_RNA) where: Base-Base interactions energy: -95.250 where: short stacking energy: -45.587 Base-Backbone interact. energy: -0.219 local terms energy: -69.874522 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -6.945 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: 164 Temperature: 0.900000 Total energy: -327.425491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.425491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.425491 (E_RNA) where: Base-Base interactions energy: -234.602 where: short stacking energy: -87.463 Base-Backbone interact. energy: 0.637 local terms energy: -93.460481 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -23.661 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -294.041331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.041331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.041331 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.436 local terms energy: -80.266436 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -13.814 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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -311.823059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.823059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.892945 (E_RNA) where: Base-Base interactions energy: -216.297 where: short stacking energy: -76.959 Base-Backbone interact. energy: -1.032 local terms energy: -94.564081 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.070 (S_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: 164 Temperature: 1.050000 Total energy: -284.597904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.597904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.616140 (E_RNA) where: Base-Base interactions energy: -191.391 where: short stacking energy: -66.831 Base-Backbone interact. energy: -0.822 local terms energy: -92.403037 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: -254.876285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.876285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.985751 (E_RNA) where: Base-Base interactions energy: -174.138 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.997 local terms energy: -79.850547 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -264.910604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.910604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.910604 (E_RNA) where: Base-Base interactions energy: -178.210 where: short stacking energy: -67.505 Base-Backbone interact. energy: -0.496 local terms energy: -86.204046 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -171.485658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.485658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.707962 (E_RNA) where: Base-Base interactions energy: -98.749 where: short stacking energy: -48.694 Base-Backbone interact. energy: 0.281 local terms energy: -73.239736 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -157.337309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.337309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.571529 (E_RNA) where: Base-Base interactions energy: -80.800 where: short stacking energy: -41.973 Base-Backbone interact. energy: 3.163 local terms energy: -79.934570 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -163.908966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.908966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.109565 (E_RNA) where: Base-Base interactions energy: -96.291 where: short stacking energy: -54.089 Base-Backbone interact. energy: -0.316 local terms energy: -67.502485 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -155.088867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.088867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.342438 (E_RNA) where: Base-Base interactions energy: -82.322 where: short stacking energy: -36.585 Base-Backbone interact. energy: -0.998 local terms energy: -72.022555 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -330.363283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.363283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.363283 (E_RNA) where: Base-Base interactions energy: -233.210 where: short stacking energy: -85.531 Base-Backbone interact. energy: -1.278 local terms energy: -95.874444 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -18.396 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -325.452681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.452681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.538238 (E_RNA) where: Base-Base interactions energy: -228.150 where: short stacking energy: -92.331 Base-Backbone interact. energy: -0.402 local terms energy: -96.985855 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. 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: -296.920837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.920837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.920837 (E_RNA) where: Base-Base interactions energy: -208.139 where: short stacking energy: -76.167 Base-Backbone interact. energy: -0.308 local terms energy: -88.473467 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -19.809 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: 165 Temperature: 1.050000 Total energy: -283.025559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.025559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.026022 (E_RNA) where: Base-Base interactions energy: -192.347 where: short stacking energy: -70.789 Base-Backbone interact. energy: -0.397 local terms energy: -90.281270 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -14.452 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -249.969406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.969406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.168187 (E_RNA) where: Base-Base interactions energy: -164.969 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.183 local terms energy: -85.016745 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -265.410383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.410383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.432316 (E_RNA) where: Base-Base interactions energy: -182.446 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.349 local terms energy: -82.636719 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.022 (S_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: 165 Temperature: 1.200000 Total energy: -177.992796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.992796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.880166 (E_RNA) where: Base-Base interactions energy: -96.964 where: short stacking energy: -53.204 Base-Backbone interact. energy: -2.159 local terms energy: -79.757316 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -181.303333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.303333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.303333 (E_RNA) where: Base-Base interactions energy: -104.428 where: short stacking energy: -56.083 Base-Backbone interact. energy: -0.250 local terms energy: -76.625252 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -11.341 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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -165.567606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.567606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.594326 (E_RNA) where: Base-Base interactions energy: -98.860 where: short stacking energy: -57.066 Base-Backbone interact. energy: 0.052 local terms energy: -66.786210 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -1.300 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -160.792497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.792497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.998100 (E_RNA) where: Base-Base interactions energy: -78.555 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.557 local terms energy: -81.886258 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -326.761909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.761909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.765890 (E_RNA) where: Base-Base interactions energy: -233.267 where: short stacking energy: -82.064 Base-Backbone interact. energy: -0.271 local terms energy: -93.228643 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -348.455592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.455592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.455592 (E_RNA) where: Base-Base interactions energy: -245.687 where: short stacking energy: -87.681 Base-Backbone interact. energy: 0.295 local terms energy: -103.064008 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -22.756 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: 166 Temperature: 1.000000 Total energy: -287.792174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.792174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.794455 (E_RNA) where: Base-Base interactions energy: -195.588 where: short stacking energy: -65.037 Base-Backbone interact. energy: -0.405 local terms energy: -91.801477 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. 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: -301.918226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.918226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.926787 (E_RNA) where: Base-Base interactions energy: -212.351 where: short stacking energy: -69.127 Base-Backbone interact. energy: -0.822 local terms energy: -88.754106 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -284.559507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.559507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.565866 (E_RNA) where: Base-Base interactions energy: -196.859 where: short stacking energy: -69.924 Base-Backbone interact. energy: 0.367 local terms energy: -88.074046 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.006 (S_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: -241.679834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.679834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.679834 (E_RNA) where: Base-Base interactions energy: -165.072 where: short stacking energy: -66.707 Base-Backbone interact. energy: -0.122 local terms energy: -76.485509 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -14.538 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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -166.197574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.197574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.213566 (E_RNA) where: Base-Base interactions energy: -83.890 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.829 local terms energy: -81.494594 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.016 (S_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: 166 Temperature: 1.250000 Total energy: -172.435970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.435970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.165012 (E_RNA) where: Base-Base interactions energy: -96.998 where: short stacking energy: -40.993 Base-Backbone interact. energy: -0.291 local terms energy: -75.875862 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -145.982159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.982159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.007043 (E_RNA) where: Base-Base interactions energy: -80.025 where: short stacking energy: -43.339 Base-Backbone interact. energy: -0.066 local terms energy: -67.916325 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -161.502523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.502523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.804168 (E_RNA) where: Base-Base interactions energy: -82.309 where: short stacking energy: -50.515 Base-Backbone interact. energy: 0.601 local terms energy: -80.097033 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -326.444322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.444322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.479005 (E_RNA) where: Base-Base interactions energy: -239.008 where: short stacking energy: -82.663 Base-Backbone interact. energy: -1.400 local terms energy: -86.071471 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -325.609452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.609452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.609452 (E_RNA) where: Base-Base interactions energy: -226.664 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.884 local terms energy: -98.060936 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -23.081 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: 167 Temperature: 1.000000 Total energy: -295.910097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.910097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.910097 (E_RNA) where: Base-Base interactions energy: -208.872 where: short stacking energy: -80.755 Base-Backbone interact. energy: -1.199 local terms energy: -85.838997 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -18.282 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -294.464891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.464891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.509833 (E_RNA) where: Base-Base interactions energy: -209.419 where: short stacking energy: -68.348 Base-Backbone interact. energy: -0.558 local terms energy: -84.532733 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -12.812 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -288.568538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.568538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.570699 (E_RNA) where: Base-Base interactions energy: -190.838 where: short stacking energy: -75.726 Base-Backbone interact. energy: -0.647 local terms energy: -97.085811 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.002 (S_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: -238.347267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.347267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.417475 (E_RNA) where: Base-Base interactions energy: -154.272 where: short stacking energy: -68.673 Base-Backbone interact. energy: 2.459 local terms energy: -86.604738 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -166.613219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.613219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.685099 (E_RNA) where: Base-Base interactions energy: -89.208 where: short stacking energy: -41.250 Base-Backbone interact. energy: -0.734 local terms energy: -76.743465 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.072 (S_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: 167 Temperature: 1.250000 Total energy: -155.874790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.874790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.885872 (E_RNA) where: Base-Base interactions energy: -89.495 where: short stacking energy: -44.419 Base-Backbone interact. energy: -0.544 local terms energy: -65.846736 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.011 (S_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: 167 Temperature: 1.300000 Total energy: -166.453410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.453410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.706594 (E_RNA) where: Base-Base interactions energy: -87.550 where: short stacking energy: -47.350 Base-Backbone interact. energy: -0.188 local terms energy: -78.968148 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -150.422487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.422487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.126573 (E_RNA) where: Base-Base interactions energy: -71.295 where: short stacking energy: -40.044 Base-Backbone interact. energy: -0.193 local terms energy: -79.638484 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -326.559041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.559041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.559041 (E_RNA) where: Base-Base interactions energy: -230.958 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.694 local terms energy: -94.906578 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -18.192 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -320.881273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.881273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.881273 (E_RNA) where: Base-Base interactions energy: -225.845 where: short stacking energy: -80.732 Base-Backbone interact. energy: -0.531 local terms energy: -94.505090 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -21.957 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: 168 Temperature: 1.000000 Total energy: -300.687478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.687478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.720363 (E_RNA) where: Base-Base interactions energy: -208.160 where: short stacking energy: -83.240 Base-Backbone interact. energy: -0.519 local terms energy: -92.041721 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -278.392445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.392445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.641268 (E_RNA) where: Base-Base interactions energy: -190.655 where: short stacking energy: -64.446 Base-Backbone interact. energy: -0.540 local terms energy: -87.446530 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -284.167040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.167040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.167040 (E_RNA) where: Base-Base interactions energy: -193.175 where: short stacking energy: -74.149 Base-Backbone interact. energy: -0.479 local terms energy: -90.512697 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -18.139 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: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -239.812239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.812239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.812239 (E_RNA) where: Base-Base interactions energy: -157.466 where: short stacking energy: -65.175 Base-Backbone interact. energy: -0.022 local terms energy: -82.324295 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -18.948 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: 168 Temperature: 1.200000 Total energy: -166.575166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.575166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.720480 (E_RNA) where: Base-Base interactions energy: -101.111 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.131 local terms energy: -65.478008 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -163.984526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.984526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.984526 (E_RNA) where: Base-Base interactions energy: -98.904 where: short stacking energy: -50.745 Base-Backbone interact. energy: 0.353 local terms energy: -65.433728 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -5.573 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: 168 Temperature: 1.300000 Total energy: -163.917207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.917207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.129694 (E_RNA) where: Base-Base interactions energy: -92.636 where: short stacking energy: -43.608 Base-Backbone interact. energy: 2.285 local terms energy: -73.778609 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -157.698236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.698236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.127568 (E_RNA) where: Base-Base interactions energy: -82.350 where: short stacking energy: -48.250 Base-Backbone interact. energy: -0.366 local terms energy: -75.411807 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -321.207706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.207706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.299126 (E_RNA) where: Base-Base interactions energy: -223.072 where: short stacking energy: -66.088 Base-Backbone interact. energy: -0.821 local terms energy: -97.405784 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.091 (S_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: 169 Temperature: 0.950000 Total energy: -303.411194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.411194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.439658 (E_RNA) where: Base-Base interactions energy: -199.256 where: short stacking energy: -80.931 Base-Backbone interact. energy: -0.289 local terms energy: -103.894062 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.028 (S_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: 169 Temperature: 1.000000 Total energy: -316.225794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.225794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.225794 (E_RNA) where: Base-Base interactions energy: -227.700 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.142 local terms energy: -88.383617 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -19.371 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: 169 Temperature: 1.050000 Total energy: -286.727629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.727629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.727629 (E_RNA) where: Base-Base interactions energy: -181.709 where: short stacking energy: -73.299 Base-Backbone interact. energy: -0.446 local terms energy: -104.571908 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -20.179 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: 169 Temperature: 1.100000 Total energy: -281.970750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.970750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.325525 (E_RNA) where: Base-Base interactions energy: -197.512 where: short stacking energy: -80.189 Base-Backbone interact. energy: 1.029 local terms energy: -85.842443 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.355 (S_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: 169 Temperature: 1.150000 Total energy: -243.695100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.695100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.696798 (E_RNA) where: Base-Base interactions energy: -160.038 where: short stacking energy: -70.185 Base-Backbone interact. energy: -0.152 local terms energy: -83.506772 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -188.673350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.673350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.870942 (E_RNA) where: Base-Base interactions energy: -111.137 where: short stacking energy: -60.046 Base-Backbone interact. energy: 0.190 local terms energy: -77.923565 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -165.307718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.307718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.393131 (E_RNA) where: Base-Base interactions energy: -95.405 where: short stacking energy: -50.200 Base-Backbone interact. energy: -0.122 local terms energy: -69.866321 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.085 (S_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: 169 Temperature: 1.300000 Total energy: -152.435157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.435157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.617097 (E_RNA) where: Base-Base interactions energy: -84.593 where: short stacking energy: -46.801 Base-Backbone interact. energy: 0.784 local terms energy: -68.808787 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -149.507109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.507109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.871846 (E_RNA) where: Base-Base interactions energy: -83.534 where: short stacking energy: -43.543 Base-Backbone interact. energy: -0.102 local terms energy: -66.235735 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -318.928760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.928760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.928760 (E_RNA) where: Base-Base interactions energy: -226.258 where: short stacking energy: -75.062 Base-Backbone interact. energy: -0.587 local terms energy: -92.083763 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -18.058 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: 170 Temperature: 0.950000 Total energy: -294.961781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.961781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.033593 (E_RNA) where: Base-Base interactions energy: -194.751 where: short stacking energy: -87.179 Base-Backbone interact. energy: -0.878 local terms energy: -99.403791 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.072 (S_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: 170 Temperature: 1.000000 Total energy: -321.120274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.120274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.120274 (E_RNA) where: Base-Base interactions energy: -223.591 where: short stacking energy: -81.206 Base-Backbone interact. energy: 1.259 local terms energy: -98.788385 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -22.991 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: 170 Temperature: 1.050000 Total energy: -288.741273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.741273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.893206 (E_RNA) where: Base-Base interactions energy: -205.668 where: short stacking energy: -69.487 Base-Backbone interact. energy: -0.496 local terms energy: -82.729724 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -278.428420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.428420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.569174 (E_RNA) where: Base-Base interactions energy: -191.702 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.508 local terms energy: -86.358995 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 0.141 (S_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: 170 Temperature: 1.150000 Total energy: -219.306955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.306955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.309597 (E_RNA) where: Base-Base interactions energy: -140.049 where: short stacking energy: -65.221 Base-Backbone interact. energy: -0.487 local terms energy: -78.772821 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -174.117632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.117632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.244237 (E_RNA) where: Base-Base interactions energy: -83.697 where: short stacking energy: -40.366 Base-Backbone interact. energy: -0.166 local terms energy: -90.381287 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -161.476526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.476526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.697335 (E_RNA) where: Base-Base interactions energy: -85.970 where: short stacking energy: -47.894 Base-Backbone interact. energy: 2.698 local terms energy: -78.425945 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -167.919359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.919359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.955042 (E_RNA) where: Base-Base interactions energy: -94.401 where: short stacking energy: -50.736 Base-Backbone interact. energy: -0.296 local terms energy: -73.257446 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.036 (S_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: 170 Temperature: 1.350000 Total energy: -144.593143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.593143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.067197 (E_RNA) where: Base-Base interactions energy: -79.206 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.271 local terms energy: -65.589636 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -324.747722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.747722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.747722 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -74.191 Base-Backbone interact. energy: -1.918 local terms energy: -92.702029 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -18.529 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: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -315.990727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.990727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.990727 (E_RNA) where: Base-Base interactions energy: -224.049 where: short stacking energy: -76.953 Base-Backbone interact. energy: -1.365 local terms energy: -90.576890 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -19.277 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: 171 Temperature: 1.000000 Total energy: -281.607577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.607577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.607577 (E_RNA) where: Base-Base interactions energy: -200.170 where: short stacking energy: -74.593 Base-Backbone interact. energy: -0.214 local terms energy: -81.223680 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -25.923 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: 171 Temperature: 1.050000 Total energy: -288.256554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.256554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.315893 (E_RNA) where: Base-Base interactions energy: -196.290 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.339 local terms energy: -91.687108 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -277.702570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.702570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.702570 (E_RNA) where: Base-Base interactions energy: -196.006 where: short stacking energy: -70.339 Base-Backbone interact. energy: 0.052 local terms energy: -81.747883 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -17.621 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -239.195274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.195274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.348867 (E_RNA) where: Base-Base interactions energy: -157.404 where: short stacking energy: -65.925 Base-Backbone interact. energy: -0.499 local terms energy: -81.446624 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -156.269337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.269337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.278030 (E_RNA) where: Base-Base interactions energy: -84.835 where: short stacking energy: -44.026 Base-Backbone interact. energy: -0.021 local terms energy: -71.422245 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -168.259658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.259658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.287483 (E_RNA) where: Base-Base interactions energy: -94.186 where: short stacking energy: -48.242 Base-Backbone interact. energy: -1.352 local terms energy: -72.750183 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. 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: -161.243069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.243069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.479917 (E_RNA) where: Base-Base interactions energy: -85.063 where: short stacking energy: -39.695 Base-Backbone interact. energy: 0.955 local terms energy: -77.371419 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.237 (S_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: 171 Temperature: 1.350000 Total energy: -155.346199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.346199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.346199 (E_RNA) where: Base-Base interactions energy: -89.664 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.241 local terms energy: -65.441412 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -1.775 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: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -322.648401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.648401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.648401 (E_RNA) where: Base-Base interactions energy: -225.759 where: short stacking energy: -78.600 Base-Backbone interact. energy: -0.840 local terms energy: -96.049848 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -18.037 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -322.652255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.652255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.696293 (E_RNA) where: Base-Base interactions energy: -222.292 where: short stacking energy: -86.851 Base-Backbone interact. energy: -0.871 local terms energy: -99.532949 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.044 (S_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: 172 Temperature: 1.000000 Total energy: -276.343083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.362256 (E_RNA) where: Base-Base interactions energy: -181.990 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.012 local terms energy: -94.360651 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -286.152893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.152893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.229610 (E_RNA) where: Base-Base interactions energy: -195.044 where: short stacking energy: -61.998 Base-Backbone interact. energy: -0.406 local terms energy: -90.779801 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. 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: -225.788256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.788256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.788256 (E_RNA) where: Base-Base interactions energy: -141.423 where: short stacking energy: -62.603 Base-Backbone interact. energy: -0.062 local terms energy: -84.303680 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -263.722233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.722233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.008477 (E_RNA) where: Base-Base interactions energy: -180.288 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.404 local terms energy: -83.315801 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.286 (S_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: 172 Temperature: 1.200000 Total energy: -173.166491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.166491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.970022 (E_RNA) where: Base-Base interactions energy: -90.750 where: short stacking energy: -60.284 Base-Backbone interact. energy: 0.309 local terms energy: -83.529533 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -158.527160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.527160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.799679 (E_RNA) where: Base-Base interactions energy: -88.022 where: short stacking energy: -59.192 Base-Backbone interact. energy: -0.695 local terms energy: -71.082651 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 1.273 (S_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: 172 Temperature: 1.300000 Total energy: -160.732171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.732171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.105628 (E_RNA) where: Base-Base interactions energy: -76.472 where: short stacking energy: -42.869 Base-Backbone interact. energy: -0.584 local terms energy: -84.050192 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -164.744239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.744239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.819276 (E_RNA) where: Base-Base interactions energy: -92.516 where: short stacking energy: -54.167 Base-Backbone interact. energy: -0.253 local terms energy: -72.050341 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -332.097352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.097352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.097352 (E_RNA) where: Base-Base interactions energy: -239.708 where: short stacking energy: -70.037 Base-Backbone interact. energy: 2.406 local terms energy: -94.795705 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -20.817 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -316.414539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.414539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.415763 (E_RNA) where: Base-Base interactions energy: -218.580 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.549 local terms energy: -97.287093 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.001 (S_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: 173 Temperature: 1.000000 Total energy: -290.682865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.682865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.682865 (E_RNA) where: Base-Base interactions energy: -187.581 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.329 local terms energy: -102.772289 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -23.705 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: 173 Temperature: 1.050000 Total energy: -284.032278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.032278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.062597 (E_RNA) where: Base-Base interactions energy: -188.164 where: short stacking energy: -71.778 Base-Backbone interact. energy: -0.840 local terms energy: -95.058086 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: -220.956202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.956202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.241370 (E_RNA) where: Base-Base interactions energy: -127.387 where: short stacking energy: -64.957 Base-Backbone interact. energy: -0.392 local terms energy: -94.462686 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -260.818031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.818031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.818031 (E_RNA) where: Base-Base interactions energy: -187.941 where: short stacking energy: -75.763 Base-Backbone interact. energy: -0.508 local terms energy: -72.369149 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -14.686 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: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -160.941720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.941720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.031791 (E_RNA) where: Base-Base interactions energy: -92.050 where: short stacking energy: -40.053 Base-Backbone interact. energy: -0.140 local terms energy: -68.841947 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -173.580100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.580100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.807989 (E_RNA) where: Base-Base interactions energy: -92.533 where: short stacking energy: -56.399 Base-Backbone interact. energy: -0.063 local terms energy: -81.212114 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.228 (S_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: 173 Temperature: 1.300000 Total energy: -155.598623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.598623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.642632 (E_RNA) where: Base-Base interactions energy: -80.497 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.101 local terms energy: -75.044750 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -158.890036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.890036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.890036 (E_RNA) where: Base-Base interactions energy: -95.827 where: short stacking energy: -53.220 Base-Backbone interact. energy: 1.543 local terms energy: -64.605650 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -2.627 tors. eta vs tors. theta energy: -7.444 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -321.512795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.512795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.512795 (E_RNA) where: Base-Base interactions energy: -220.343 where: short stacking energy: -78.631 Base-Backbone interact. energy: -0.507 local terms energy: -100.662583 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -313.874406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.874406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.010766 (E_RNA) where: Base-Base interactions energy: -229.790 where: short stacking energy: -72.832 Base-Backbone interact. energy: -0.689 local terms energy: -83.531786 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. 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: -284.522585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.522585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.534157 (E_RNA) where: Base-Base interactions energy: -195.352 where: short stacking energy: -71.401 Base-Backbone interact. energy: -0.661 local terms energy: -88.521038 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.012 (S_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: 174 Temperature: 1.050000 Total energy: -281.669881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.669881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.826614 (E_RNA) where: Base-Base interactions energy: -188.862 where: short stacking energy: -88.641 Base-Backbone interact. energy: -1.120 local terms energy: -91.845324 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -269.527562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.527562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.564620 (E_RNA) where: Base-Base interactions energy: -179.433 where: short stacking energy: -72.809 Base-Backbone interact. energy: 0.070 local terms energy: -90.202132 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 0.037 (S_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: 174 Temperature: 1.150000 Total energy: -223.392338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.392338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.623460 (E_RNA) where: Base-Base interactions energy: -139.272 where: short stacking energy: -66.284 Base-Backbone interact. energy: 1.047 local terms energy: -85.399121 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -181.038781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.038781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.112717 (E_RNA) where: Base-Base interactions energy: -89.550 where: short stacking energy: -48.169 Base-Backbone interact. energy: 1.970 local terms energy: -93.532374 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -179.914472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.914472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.914472 (E_RNA) where: Base-Base interactions energy: -115.079 where: short stacking energy: -58.339 Base-Backbone interact. energy: 1.860 local terms energy: -66.695111 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -7.737 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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -164.985683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.985683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.106890 (E_RNA) where: Base-Base interactions energy: -98.230 where: short stacking energy: -43.318 Base-Backbone interact. energy: -0.743 local terms energy: -66.133523 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.121 (S_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: 174 Temperature: 1.350000 Total energy: -163.768607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.768607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.931573 (E_RNA) where: Base-Base interactions energy: -96.387 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.246 local terms energy: -67.297977 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -325.400881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.400881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.475638 (E_RNA) where: Base-Base interactions energy: -219.521 where: short stacking energy: -79.884 Base-Backbone interact. energy: -0.739 local terms energy: -105.216246 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -319.673928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.673928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.677038 (E_RNA) where: Base-Base interactions energy: -226.137 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.115 local terms energy: -93.424540 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -278.799561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.799561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.799561 (E_RNA) where: Base-Base interactions energy: -193.803 where: short stacking energy: -68.886 Base-Backbone interact. energy: 0.616 local terms energy: -85.612693 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -14.850 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: 175 Temperature: 1.050000 Total energy: -276.642072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.642072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.675903 (E_RNA) where: Base-Base interactions energy: -188.582 where: short stacking energy: -84.272 Base-Backbone interact. energy: -0.531 local terms energy: -87.563250 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.034 (S_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: 175 Temperature: 1.100000 Total energy: -282.560681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.560681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.723430 (E_RNA) where: Base-Base interactions energy: -185.935 where: short stacking energy: -80.884 Base-Backbone interact. energy: -1.165 local terms energy: -95.623679 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.163 (S_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: 175 Temperature: 1.150000 Total energy: -230.441815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.441815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.568427 (E_RNA) where: Base-Base interactions energy: -152.679 where: short stacking energy: -58.115 Base-Backbone interact. energy: 0.227 local terms energy: -78.116175 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -180.437171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.437171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.523292 (E_RNA) where: Base-Base interactions energy: -102.884 where: short stacking energy: -61.476 Base-Backbone interact. energy: 0.596 local terms energy: -78.235101 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -170.942581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.942581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.107426 (E_RNA) where: Base-Base interactions energy: -94.211 where: short stacking energy: -52.279 Base-Backbone interact. energy: -0.202 local terms energy: -76.694675 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -154.035267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.035267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.112566 (E_RNA) where: Base-Base interactions energy: -78.285 where: short stacking energy: -43.074 Base-Backbone interact. energy: -0.288 local terms energy: -75.540263 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.077 (S_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: 175 Temperature: 1.350000 Total energy: -136.530159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.530159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.764652 (E_RNA) where: Base-Base interactions energy: -70.816 where: short stacking energy: -37.768 Base-Backbone interact. energy: -0.336 local terms energy: -65.612496 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -325.830519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.830519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.832094 (E_RNA) where: Base-Base interactions energy: -231.576 where: short stacking energy: -82.738 Base-Backbone interact. energy: -1.418 local terms energy: -92.838614 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -322.499775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.499775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.537166 (E_RNA) where: Base-Base interactions energy: -230.983 where: short stacking energy: -78.333 Base-Backbone interact. energy: -0.448 local terms energy: -91.106388 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -299.845757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.845757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.076523 (E_RNA) where: Base-Base interactions energy: -205.135 where: short stacking energy: -78.265 Base-Backbone interact. energy: -0.409 local terms energy: -94.532356 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. 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: -286.674073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.674073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.685936 (E_RNA) where: Base-Base interactions energy: -195.355 where: short stacking energy: -66.872 Base-Backbone interact. energy: -1.032 local terms energy: -90.299171 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.012 (S_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: 176 Temperature: 1.100000 Total energy: -265.655014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.655014 (E_RNA) where: Base-Base interactions energy: -182.578 where: short stacking energy: -85.764 Base-Backbone interact. energy: -0.249 local terms energy: -82.828233 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -22.877 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: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -209.834473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.834473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.874744 (E_RNA) where: Base-Base interactions energy: -134.721 where: short stacking energy: -66.739 Base-Backbone interact. energy: 0.297 local terms energy: -75.451010 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 0.040 (S_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: 176 Temperature: 1.200000 Total energy: -178.681667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.681667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.803367 (E_RNA) where: Base-Base interactions energy: -93.505 where: short stacking energy: -55.248 Base-Backbone interact. energy: -0.272 local terms energy: -85.026365 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -147.958976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.958976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.120618 (E_RNA) where: Base-Base interactions energy: -79.838 where: short stacking energy: -46.045 Base-Backbone interact. energy: -0.162 local terms energy: -68.121035 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.162 (S_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: 176 Temperature: 1.300000 Total energy: -170.383535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.383535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.575972 (E_RNA) where: Base-Base interactions energy: -92.019 where: short stacking energy: -53.977 Base-Backbone interact. energy: -0.038 local terms energy: -78.519853 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.192 (S_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: -163.777163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.777163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.946267 (E_RNA) where: Base-Base interactions energy: -89.942 where: short stacking energy: -41.951 Base-Backbone interact. energy: -0.128 local terms energy: -73.875848 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -329.444749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.444749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.494971 (E_RNA) where: Base-Base interactions energy: -228.674 where: short stacking energy: -82.364 Base-Backbone interact. energy: -0.728 local terms energy: -100.093214 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -313.878220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.878220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.878220 (E_RNA) where: Base-Base interactions energy: -227.670 where: short stacking energy: -67.571 Base-Backbone interact. energy: -1.012 local terms energy: -85.196153 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -13.525 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: 177 Temperature: 1.000000 Total energy: -295.062505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.062505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.104624 (E_RNA) where: Base-Base interactions energy: -191.061 where: short stacking energy: -75.565 Base-Backbone interact. energy: -0.707 local terms energy: -103.337103 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. 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: -286.483581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.483581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.703073 (E_RNA) where: Base-Base interactions energy: -192.280 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.402 local terms energy: -94.021582 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.219 (S_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: 177 Temperature: 1.100000 Total energy: -271.142819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.142819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.142819 (E_RNA) where: Base-Base interactions energy: -182.560 where: short stacking energy: -80.561 Base-Backbone interact. energy: 2.283 local terms energy: -90.866362 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -18.279 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -221.772370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.772370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.989916 (E_RNA) where: Base-Base interactions energy: -136.852 where: short stacking energy: -65.428 Base-Backbone interact. energy: -0.325 local terms energy: -84.812402 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.218 (S_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: 177 Temperature: 1.200000 Total energy: -178.358327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.358327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.359272 (E_RNA) where: Base-Base interactions energy: -94.920 where: short stacking energy: -48.330 Base-Backbone interact. energy: -0.511 local terms energy: -82.928677 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.001 (S_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: 177 Temperature: 1.250000 Total energy: -191.719858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.719858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.891972 (E_RNA) where: Base-Base interactions energy: -113.733 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.132 local terms energy: -78.027126 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -188.669429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.669429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.048363 (E_RNA) where: Base-Base interactions energy: -115.918 where: short stacking energy: -49.586 Base-Backbone interact. energy: -0.775 local terms energy: -72.355487 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -3.371 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.379 (S_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: -152.348767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.348767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.369354 (E_RNA) where: Base-Base interactions energy: -81.138 where: short stacking energy: -43.994 Base-Backbone interact. energy: -0.201 local terms energy: -71.030469 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -320.505129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.505129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.521481 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -75.153 Base-Backbone interact. energy: -0.623 local terms energy: -103.626377 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -314.500448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.500448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.500448 (E_RNA) where: Base-Base interactions energy: -227.357 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.647 local terms energy: -86.496287 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -15.898 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: 178 Temperature: 1.000000 Total energy: -287.140207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.140207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.156871 (E_RNA) where: Base-Base interactions energy: -192.344 where: short stacking energy: -67.082 Base-Backbone interact. energy: 0.325 local terms energy: -95.136952 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -286.759890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.759890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.072988 (E_RNA) where: Base-Base interactions energy: -187.634 where: short stacking energy: -81.528 Base-Backbone interact. energy: 0.569 local terms energy: -100.008113 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.313 (S_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: 178 Temperature: 1.100000 Total energy: -274.885038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.885038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.944185 (E_RNA) where: Base-Base interactions energy: -183.563 where: short stacking energy: -75.016 Base-Backbone interact. energy: 0.731 local terms energy: -92.112133 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.059 (S_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: 178 Temperature: 1.150000 Total energy: -233.622562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.622562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.902371 (E_RNA) where: Base-Base interactions energy: -142.465 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.159 local terms energy: -91.278501 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -192.759295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.759295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.998391 (E_RNA) where: Base-Base interactions energy: -109.020 where: short stacking energy: -46.873 Base-Backbone interact. energy: 0.705 local terms energy: -84.683320 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -171.198665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.198665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.198665 (E_RNA) where: Base-Base interactions energy: -98.358 where: short stacking energy: -55.077 Base-Backbone interact. energy: -0.001 local terms energy: -72.840322 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -12.826 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: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -163.140603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.140603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.222287 (E_RNA) where: Base-Base interactions energy: -96.311 where: short stacking energy: -54.383 Base-Backbone interact. energy: 0.791 local terms energy: -67.702285 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -165.572516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.572516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.572516 (E_RNA) where: Base-Base interactions energy: -91.720 where: short stacking energy: -50.411 Base-Backbone interact. energy: -0.332 local terms energy: -73.520245 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -10.242 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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -327.511634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.511634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.511634 (E_RNA) where: Base-Base interactions energy: -228.818 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.308 local terms energy: -98.386096 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -19.177 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -297.432926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.432926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.464882 (E_RNA) where: Base-Base interactions energy: -200.028 where: short stacking energy: -75.656 Base-Backbone interact. energy: -0.706 local terms energy: -96.730961 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -308.060100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.060100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.060100 (E_RNA) where: Base-Base interactions energy: -219.200 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.661 local terms energy: -88.199737 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -20.458 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: 179 Temperature: 1.050000 Total energy: -279.313328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.313328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.394309 (E_RNA) where: Base-Base interactions energy: -182.101 where: short stacking energy: -75.126 Base-Backbone interact. energy: -0.217 local terms energy: -97.076335 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -272.461118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.461118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.470152 (E_RNA) where: Base-Base interactions energy: -181.241 where: short stacking energy: -78.588 Base-Backbone interact. energy: -0.454 local terms energy: -90.774617 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.009 (S_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: 179 Temperature: 1.150000 Total energy: -234.085624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.085624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.169790 (E_RNA) where: Base-Base interactions energy: -150.315 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.520 local terms energy: -83.334350 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.084 (S_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: 179 Temperature: 1.200000 Total energy: -198.986568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.986568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.207261 (E_RNA) where: Base-Base interactions energy: -125.453 where: short stacking energy: -46.083 Base-Backbone interact. energy: -0.773 local terms energy: -72.980997 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.221 (S_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: -167.775180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.775180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.775180 (E_RNA) where: Base-Base interactions energy: -99.648 where: short stacking energy: -43.485 Base-Backbone interact. energy: -0.329 local terms energy: -67.798185 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -6.901 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -156.042026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.042026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.096533 (E_RNA) where: Base-Base interactions energy: -87.759 where: short stacking energy: -48.287 Base-Backbone interact. energy: -0.054 local terms energy: -68.284017 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -145.305133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.305133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.484017 (E_RNA) where: Base-Base interactions energy: -81.189 where: short stacking energy: -46.402 Base-Backbone interact. energy: -1.077 local terms energy: -63.217675 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -324.920814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.920814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.976336 (E_RNA) where: Base-Base interactions energy: -228.669 where: short stacking energy: -85.392 Base-Backbone interact. energy: -0.865 local terms energy: -95.442407 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -296.371401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.371401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.371401 (E_RNA) where: Base-Base interactions energy: -206.876 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.447 local terms energy: -89.048044 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -22.355 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: 180 Temperature: 1.000000 Total energy: -293.622505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.622505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.650402 (E_RNA) where: Base-Base interactions energy: -203.426 where: short stacking energy: -81.335 Base-Backbone interact. energy: -0.319 local terms energy: -89.905683 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.028 (S_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: 180 Temperature: 1.050000 Total energy: -284.460101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.460101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.460101 (E_RNA) where: Base-Base interactions energy: -201.423 where: short stacking energy: -74.953 Base-Backbone interact. energy: 0.750 local terms energy: -83.787302 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -272.595503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.595503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.599175 (E_RNA) where: Base-Base interactions energy: -186.756 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.236 local terms energy: -85.607231 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.004 (S_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: 180 Temperature: 1.150000 Total energy: -233.436283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.436283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.436283 (E_RNA) where: Base-Base interactions energy: -137.119 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.431 local terms energy: -95.887071 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -20.694 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: 180 Temperature: 1.200000 Total energy: -177.339590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.339590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.566925 (E_RNA) where: Base-Base interactions energy: -99.640 where: short stacking energy: -57.025 Base-Backbone interact. energy: -0.473 local terms energy: -77.454131 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.227 (S_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: 180 Temperature: 1.250000 Total energy: -176.800663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.800663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.812766 (E_RNA) where: Base-Base interactions energy: -100.076 where: short stacking energy: -55.972 Base-Backbone interact. energy: -0.228 local terms energy: -76.508857 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -168.305019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.305019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.654397 (E_RNA) where: Base-Base interactions energy: -84.506 where: short stacking energy: -51.814 Base-Backbone interact. energy: -0.069 local terms energy: -84.079713 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -145.788120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.788120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.846686 (E_RNA) where: Base-Base interactions energy: -76.922 where: short stacking energy: -43.332 Base-Backbone interact. energy: -0.084 local terms energy: -68.840621 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -322.323038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.323038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.323038 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.939 local terms energy: -95.135152 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -22.600 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: 181 Temperature: 0.950000 Total energy: -296.529911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.529911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.529911 (E_RNA) where: Base-Base interactions energy: -202.829 where: short stacking energy: -89.456 Base-Backbone interact. energy: 0.588 local terms energy: -94.289101 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -18.763 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -293.248941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.248941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.248941 (E_RNA) where: Base-Base interactions energy: -203.302 where: short stacking energy: -72.097 Base-Backbone interact. energy: -0.550 local terms energy: -89.396979 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -17.970 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: 181 Temperature: 1.050000 Total energy: -303.933844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.933844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.175076 (E_RNA) where: Base-Base interactions energy: -217.853 where: short stacking energy: -69.355 Base-Backbone interact. energy: -0.768 local terms energy: -85.553521 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -285.310344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.310344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.409666 (E_RNA) where: Base-Base interactions energy: -187.127 where: short stacking energy: -72.876 Base-Backbone interact. energy: -0.457 local terms energy: -97.826032 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.099 (S_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: 181 Temperature: 1.150000 Total energy: -231.959581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.959581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.054866 (E_RNA) where: Base-Base interactions energy: -146.529 where: short stacking energy: -70.436 Base-Backbone interact. energy: 0.731 local terms energy: -86.256438 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -180.841467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.841467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.904334 (E_RNA) where: Base-Base interactions energy: -97.896 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.681 local terms energy: -82.327839 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.063 (S_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: 181 Temperature: 1.250000 Total energy: -159.690897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.690897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.704265 (E_RNA) where: Base-Base interactions energy: -90.260 where: short stacking energy: -49.856 Base-Backbone interact. energy: -2.165 local terms energy: -67.278727 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -158.692728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.692728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.869391 (E_RNA) where: Base-Base interactions energy: -90.433 where: short stacking energy: -39.208 Base-Backbone interact. energy: -0.008 local terms energy: -68.428724 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -149.285942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.285942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.295178 (E_RNA) where: Base-Base interactions energy: -77.096 where: short stacking energy: -37.066 Base-Backbone interact. energy: -0.344 local terms energy: -71.855573 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -307.693232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.693232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.696409 (E_RNA) where: Base-Base interactions energy: -208.939 where: short stacking energy: -93.703 Base-Backbone interact. energy: -0.524 local terms energy: -98.233562 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -326.528964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.528964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.545230 (E_RNA) where: Base-Base interactions energy: -233.287 where: short stacking energy: -84.056 Base-Backbone interact. energy: -0.261 local terms energy: -92.997211 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -311.327144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.327144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.425136 (E_RNA) where: Base-Base interactions energy: -226.174 where: short stacking energy: -70.393 Base-Backbone interact. energy: 1.727 local terms energy: -86.978550 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -14.848 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. 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: -285.797479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.797479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.797479 (E_RNA) where: Base-Base interactions energy: -187.853 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.278 local terms energy: -97.666502 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -279.256384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.256384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.256384 (E_RNA) where: Base-Base interactions energy: -186.613 where: short stacking energy: -69.398 Base-Backbone interact. energy: 1.571 local terms energy: -94.214314 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -18.476 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -238.468525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.468525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.500896 (E_RNA) where: Base-Base interactions energy: -146.507 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.177 local terms energy: -91.816444 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -175.276230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.276230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.382990 (E_RNA) where: Base-Base interactions energy: -98.393 where: short stacking energy: -53.916 Base-Backbone interact. energy: -0.197 local terms energy: -76.792149 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.107 (S_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: 182 Temperature: 1.250000 Total energy: -168.257754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.257754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.437509 (E_RNA) where: Base-Base interactions energy: -92.625 where: short stacking energy: -53.154 Base-Backbone interact. energy: -0.270 local terms energy: -75.542927 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -172.844804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.844804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.901251 (E_RNA) where: Base-Base interactions energy: -93.493 where: short stacking energy: -49.002 Base-Backbone interact. energy: 0.875 local terms energy: -80.283335 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -166.612402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.612402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.623314 (E_RNA) where: Base-Base interactions energy: -94.359 where: short stacking energy: -51.452 Base-Backbone interact. energy: 0.620 local terms energy: -72.883982 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -295.815688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.815688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.815688 (E_RNA) where: Base-Base interactions energy: -200.270 where: short stacking energy: -77.213 Base-Backbone interact. energy: -0.912 local terms energy: -94.633815 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -21.984 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -322.303225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.303225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.363124 (E_RNA) where: Base-Base interactions energy: -227.097 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.974 local terms energy: -94.292471 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -305.041597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.041597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.286823 (E_RNA) where: Base-Base interactions energy: -219.236 where: short stacking energy: -76.980 Base-Backbone interact. energy: -0.782 local terms energy: -85.268158 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -289.232045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.232045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.247115 (E_RNA) where: Base-Base interactions energy: -189.116 where: short stacking energy: -69.187 Base-Backbone interact. energy: -0.837 local terms energy: -99.293996 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -276.628222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.628222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.645245 (E_RNA) where: Base-Base interactions energy: -192.740 where: short stacking energy: -68.246 Base-Backbone interact. energy: -0.275 local terms energy: -83.629923 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.017 (S_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: 183 Temperature: 1.150000 Total energy: -233.869174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.869174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.001498 (E_RNA) where: Base-Base interactions energy: -137.244 where: short stacking energy: -57.003 Base-Backbone interact. energy: 1.431 local terms energy: -98.188846 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -172.124186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.124186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.139088 (E_RNA) where: Base-Base interactions energy: -96.332 where: short stacking energy: -58.058 Base-Backbone interact. energy: -0.081 local terms energy: -75.726407 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -3.161 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -185.182968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.182968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.182968 (E_RNA) where: Base-Base interactions energy: -117.478 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.323 local terms energy: -67.382308 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -5.687 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: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -179.310911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.310911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.344414 (E_RNA) where: Base-Base interactions energy: -91.480 where: short stacking energy: -49.094 Base-Backbone interact. energy: 0.194 local terms energy: -88.058469 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -154.313228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.313228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.354549 (E_RNA) where: Base-Base interactions energy: -77.071 where: short stacking energy: -43.184 Base-Backbone interact. energy: -0.121 local terms energy: -77.162274 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -331.271659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.271659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.271659 (E_RNA) where: Base-Base interactions energy: -231.373 where: short stacking energy: -78.444 Base-Backbone interact. energy: -1.048 local terms energy: -98.850653 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -310.521706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.521706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.606483 (E_RNA) where: Base-Base interactions energy: -215.626 where: short stacking energy: -86.832 Base-Backbone interact. energy: -0.342 local terms energy: -94.638225 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -311.012349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.012349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.040261 (E_RNA) where: Base-Base interactions energy: -219.551 where: short stacking energy: -68.351 Base-Backbone interact. energy: 2.970 local terms energy: -94.459453 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -283.887201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.887201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.035491 (E_RNA) where: Base-Base interactions energy: -189.401 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.805 local terms energy: -93.829362 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -275.388346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.388346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.395372 (E_RNA) where: Base-Base interactions energy: -188.012 where: short stacking energy: -63.334 Base-Backbone interact. energy: -0.651 local terms energy: -86.732706 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.007 (S_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: 184 Temperature: 1.150000 Total energy: -228.678041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.678041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.734616 (E_RNA) where: Base-Base interactions energy: -150.174 where: short stacking energy: -65.683 Base-Backbone interact. energy: -0.998 local terms energy: -77.563061 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.057 (S_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: 184 Temperature: 1.200000 Total energy: -214.583880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.583880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.626647 (E_RNA) where: Base-Base interactions energy: -138.784 where: short stacking energy: -55.618 Base-Backbone interact. energy: 0.972 local terms energy: -76.814778 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.043 (S_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: 184 Temperature: 1.250000 Total energy: -160.765444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.765444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.765444 (E_RNA) where: Base-Base interactions energy: -91.968 where: short stacking energy: -46.977 Base-Backbone interact. energy: -0.140 local terms energy: -68.658162 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -6.807 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: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -158.968494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.968494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.968494 (E_RNA) where: Base-Base interactions energy: -87.668 where: short stacking energy: -46.056 Base-Backbone interact. energy: 0.882 local terms energy: -72.182431 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -7.923 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: 184 Temperature: 1.350000 Total energy: -161.807587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.807587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.903245 (E_RNA) where: Base-Base interactions energy: -98.156 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.460 local terms energy: -63.286365 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -329.297052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.297052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.297052 (E_RNA) where: Base-Base interactions energy: -234.361 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.851 local terms energy: -94.085512 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -321.512820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.512820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.514600 (E_RNA) where: Base-Base interactions energy: -230.384 where: short stacking energy: -79.222 Base-Backbone interact. energy: -0.842 local terms energy: -90.288514 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.002 (S_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: 185 Temperature: 1.000000 Total energy: -288.531342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.531342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.554284 (E_RNA) where: Base-Base interactions energy: -197.267 where: short stacking energy: -76.816 Base-Backbone interact. energy: 0.533 local terms energy: -91.820537 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -290.263702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.263702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.311815 (E_RNA) where: Base-Base interactions energy: -197.409 where: short stacking energy: -77.824 Base-Backbone interact. energy: -0.591 local terms energy: -92.311712 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -280.930494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.930494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.933634 (E_RNA) where: Base-Base interactions energy: -189.282 where: short stacking energy: -75.571 Base-Backbone interact. energy: 0.462 local terms energy: -92.113384 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 0.003 (S_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: 185 Temperature: 1.150000 Total energy: -201.062018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.062018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.091112 (E_RNA) where: Base-Base interactions energy: -118.064 where: short stacking energy: -56.501 Base-Backbone interact. energy: -0.313 local terms energy: -82.714249 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.029 (S_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: 185 Temperature: 1.200000 Total energy: -237.707047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.707047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.839031 (E_RNA) where: Base-Base interactions energy: -146.242 where: short stacking energy: -64.435 Base-Backbone interact. energy: 1.059 local terms energy: -92.655447 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -177.545994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.545994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.084819 (E_RNA) where: Base-Base interactions energy: -98.236 where: short stacking energy: -60.191 Base-Backbone interact. energy: 0.087 local terms energy: -79.936483 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 0.539 (S_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: 185 Temperature: 1.300000 Total energy: -156.895889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.895889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.895889 (E_RNA) where: Base-Base interactions energy: -96.073 where: short stacking energy: -50.818 Base-Backbone interact. energy: -0.137 local terms energy: -60.685751 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -8.812 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: 185 Temperature: 1.350000 Total energy: -154.222160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.222160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.332783 (E_RNA) where: Base-Base interactions energy: -88.148 where: short stacking energy: -52.592 Base-Backbone interact. energy: -0.293 local terms energy: -65.891740 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -329.463735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.463735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.463735 (E_RNA) where: Base-Base interactions energy: -237.166 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.456 local terms energy: -91.840926 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -25.285 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: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -313.744927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.744927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.744927 (E_RNA) where: Base-Base interactions energy: -222.387 where: short stacking energy: -74.536 Base-Backbone interact. energy: -0.764 local terms energy: -90.593718 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -16.207 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: 186 Temperature: 1.000000 Total energy: -291.539518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.539518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.539518 (E_RNA) where: Base-Base interactions energy: -198.095 where: short stacking energy: -78.282 Base-Backbone interact. energy: -0.315 local terms energy: -93.129173 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -19.464 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: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -288.522934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.522934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.522934 (E_RNA) where: Base-Base interactions energy: -187.321 where: short stacking energy: -79.994 Base-Backbone interact. energy: 0.406 local terms energy: -101.608034 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -25.088 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: 186 Temperature: 1.100000 Total energy: -261.143847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.143847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.184127 (E_RNA) where: Base-Base interactions energy: -185.221 where: short stacking energy: -72.345 Base-Backbone interact. energy: -0.458 local terms energy: -75.504605 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -201.706301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.706301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.309331 (E_RNA) where: Base-Base interactions energy: -128.948 where: short stacking energy: -59.280 Base-Backbone interact. energy: -0.641 local terms energy: -72.720646 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -189.220343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.220343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.309161 (E_RNA) where: Base-Base interactions energy: -105.992 where: short stacking energy: -65.153 Base-Backbone interact. energy: -0.014 local terms energy: -83.302745 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.089 (S_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: 186 Temperature: 1.250000 Total energy: -236.800351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.800351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.910289 (E_RNA) where: Base-Base interactions energy: -148.284 where: short stacking energy: -66.846 Base-Backbone interact. energy: -0.114 local terms energy: -88.512221 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -157.800326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.800326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.841173 (E_RNA) where: Base-Base interactions energy: -76.208 where: short stacking energy: -40.773 Base-Backbone interact. energy: -0.176 local terms energy: -81.457124 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.041 (S_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: 186 Temperature: 1.350000 Total energy: -156.747052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.747052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.944037 (E_RNA) where: Base-Base interactions energy: -90.015 where: short stacking energy: -44.492 Base-Backbone interact. energy: -0.089 local terms energy: -66.840335 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -3.058 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -326.023934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.023934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.165122 (E_RNA) where: Base-Base interactions energy: -222.061 where: short stacking energy: -83.625 Base-Backbone interact. energy: 0.774 local terms energy: -104.878304 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -324.258290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.258290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.258290 (E_RNA) where: Base-Base interactions energy: -235.268 where: short stacking energy: -76.396 Base-Backbone interact. energy: -0.603 local terms energy: -88.387086 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -16.148 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: 187 Temperature: 1.000000 Total energy: -286.407317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.407317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.407317 (E_RNA) where: Base-Base interactions energy: -195.553 where: short stacking energy: -70.995 Base-Backbone interact. energy: -0.704 local terms energy: -90.149993 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -20.727 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: 187 Temperature: 1.050000 Total energy: -282.554612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.554612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.606779 (E_RNA) where: Base-Base interactions energy: -194.595 where: short stacking energy: -77.239 Base-Backbone interact. energy: 0.189 local terms energy: -88.200653 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.052 (S_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: 187 Temperature: 1.100000 Total energy: -271.717289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.717289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.793830 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -89.841 Base-Backbone interact. energy: -0.596 local terms energy: -85.285992 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -183.570869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.570869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.602876 (E_RNA) where: Base-Base interactions energy: -99.572 where: short stacking energy: -60.605 Base-Backbone interact. energy: 0.367 local terms energy: -84.398106 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -181.856713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.856713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.079236 (E_RNA) where: Base-Base interactions energy: -105.895 where: short stacking energy: -42.180 Base-Backbone interact. energy: -0.371 local terms energy: -75.813477 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.223 (S_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: 187 Temperature: 1.250000 Total energy: -217.397993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.397993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.689208 (E_RNA) where: Base-Base interactions energy: -138.161 where: short stacking energy: -62.118 Base-Backbone interact. energy: -0.378 local terms energy: -79.150830 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -171.435521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.435521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.439594 (E_RNA) where: Base-Base interactions energy: -97.371 where: short stacking energy: -54.920 Base-Backbone interact. energy: -0.008 local terms energy: -74.060212 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 0.004 (S_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: 187 Temperature: 1.350000 Total energy: -147.678742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.678742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.736268 (E_RNA) where: Base-Base interactions energy: -81.515 where: short stacking energy: -42.124 Base-Backbone interact. energy: -0.851 local terms energy: -65.370210 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -322.230694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.230694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.249337 (E_RNA) where: Base-Base interactions energy: -231.291 where: short stacking energy: -82.255 Base-Backbone interact. energy: -0.543 local terms energy: -90.415140 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -324.797598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.797598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.797598 (E_RNA) where: Base-Base interactions energy: -236.309 where: short stacking energy: -78.454 Base-Backbone interact. energy: 0.140 local terms energy: -88.628527 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -14.080 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: 188 Temperature: 1.000000 Total energy: -286.554340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.554340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.554340 (E_RNA) where: Base-Base interactions energy: -185.362 where: short stacking energy: -71.395 Base-Backbone interact. energy: -0.423 local terms energy: -100.768526 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -17.148 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: 188 Temperature: 1.050000 Total energy: -287.270001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.270001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.274998 (E_RNA) where: Base-Base interactions energy: -194.926 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.132 local terms energy: -92.216586 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.005 (S_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: -275.324626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.324626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.354745 (E_RNA) where: Base-Base interactions energy: -194.842 where: short stacking energy: -78.350 Base-Backbone interact. energy: -0.628 local terms energy: -79.884740 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -177.913412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.913412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.967564 (E_RNA) where: Base-Base interactions energy: -93.875 where: short stacking energy: -59.283 Base-Backbone interact. energy: 0.872 local terms energy: -84.964574 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.054 (S_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: 188 Temperature: 1.200000 Total energy: -194.836343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.836343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.936288 (E_RNA) where: Base-Base interactions energy: -110.588 where: short stacking energy: -62.404 Base-Backbone interact. energy: 0.526 local terms energy: -84.873599 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -162.552331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.552331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.703174 (E_RNA) where: Base-Base interactions energy: -82.308 where: short stacking energy: -37.702 Base-Backbone interact. energy: -0.311 local terms energy: -80.083975 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -159.331012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.331012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.357979 (E_RNA) where: Base-Base interactions energy: -86.802 where: short stacking energy: -39.295 Base-Backbone interact. energy: -0.361 local terms energy: -72.194777 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.027 (S_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: 188 Temperature: 1.350000 Total energy: -156.645094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.645094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.645094 (E_RNA) where: Base-Base interactions energy: -102.332 where: short stacking energy: -54.619 Base-Backbone interact. energy: 1.000 local terms energy: -55.312936 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -8.226 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -7.576 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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -329.130195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.130195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.130195 (E_RNA) where: Base-Base interactions energy: -229.835 where: short stacking energy: -81.985 Base-Backbone interact. energy: -0.339 local terms energy: -98.955766 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -284.287097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.287097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.329417 (E_RNA) where: Base-Base interactions energy: -182.412 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.936 local terms energy: -100.980844 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -313.962954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.962954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.962954 (E_RNA) where: Base-Base interactions energy: -229.976 where: short stacking energy: -81.982 Base-Backbone interact. energy: -0.891 local terms energy: -83.096360 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -16.769 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: 189 Temperature: 1.050000 Total energy: -286.699582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.699582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.726418 (E_RNA) where: Base-Base interactions energy: -192.677 where: short stacking energy: -88.650 Base-Backbone interact. energy: -0.428 local terms energy: -93.621240 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.027 (S_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: -279.158157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.158157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.197792 (E_RNA) where: Base-Base interactions energy: -184.511 where: short stacking energy: -81.810 Base-Backbone interact. energy: -0.435 local terms energy: -94.251895 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 0.040 (S_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: 189 Temperature: 1.150000 Total energy: -191.295233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.295233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.356994 (E_RNA) where: Base-Base interactions energy: -107.937 where: short stacking energy: -47.125 Base-Backbone interact. energy: -0.169 local terms energy: -83.250792 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. 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: -165.264554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.264554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.683305 (E_RNA) where: Base-Base interactions energy: -90.399 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.221 local terms energy: -75.063115 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -171.837348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.837348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.860981 (E_RNA) where: Base-Base interactions energy: -97.050 where: short stacking energy: -53.182 Base-Backbone interact. energy: -0.130 local terms energy: -74.681209 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -159.246418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.246418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.919996 (E_RNA) where: Base-Base interactions energy: -92.545 where: short stacking energy: -42.311 Base-Backbone interact. energy: -0.453 local terms energy: -68.922387 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 2.674 (S_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: 189 Temperature: 1.350000 Total energy: -162.202024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.202024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.317080 (E_RNA) where: Base-Base interactions energy: -90.533 where: short stacking energy: -45.784 Base-Backbone interact. energy: 0.434 local terms energy: -72.218433 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.115 (S_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: 190 Temperature: 0.900000 Total energy: -297.594074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.594074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.621173 (E_RNA) where: Base-Base interactions energy: -190.285 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.880 local terms energy: -106.455412 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -332.796913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.796913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.796913 (E_RNA) where: Base-Base interactions energy: -236.463 where: short stacking energy: -84.408 Base-Backbone interact. energy: -0.534 local terms energy: -95.799435 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -316.806193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.806193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.815064 (E_RNA) where: Base-Base interactions energy: -228.954 where: short stacking energy: -85.522 Base-Backbone interact. energy: -0.742 local terms energy: -87.119542 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -292.302459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.302459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.328624 (E_RNA) where: Base-Base interactions energy: -190.926 where: short stacking energy: -85.083 Base-Backbone interact. energy: 0.036 local terms energy: -101.439059 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.026 (S_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: 190 Temperature: 1.100000 Total energy: -288.614970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.614970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.700937 (E_RNA) where: Base-Base interactions energy: -201.766 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.867 local terms energy: -86.067584 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.086 (S_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: 190 Temperature: 1.150000 Total energy: -187.698375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.698375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.733935 (E_RNA) where: Base-Base interactions energy: -117.595 where: short stacking energy: -63.883 Base-Backbone interact. energy: -0.250 local terms energy: -69.888761 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. 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: -192.253116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.253116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.253116 (E_RNA) where: Base-Base interactions energy: -110.300 where: short stacking energy: -64.602 Base-Backbone interact. energy: -0.158 local terms energy: -81.794247 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -14.610 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: 190 Temperature: 1.250000 Total energy: -169.676007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.676007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.807974 (E_RNA) where: Base-Base interactions energy: -103.439 where: short stacking energy: -65.801 Base-Backbone interact. energy: 2.478 local terms energy: -68.847625 where: bonds (distance) C4'-P energy: -8.827 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.132 (S_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: 190 Temperature: 1.300000 Total energy: -155.951562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.951562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.100899 (E_RNA) where: Base-Base interactions energy: -102.572 where: short stacking energy: -51.624 Base-Backbone interact. energy: -0.298 local terms energy: -57.231711 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -166.498674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.498674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.503773 (E_RNA) where: Base-Base interactions energy: -105.854 where: short stacking energy: -46.996 Base-Backbone interact. energy: -0.296 local terms energy: -60.354016 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.005 (S_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: 191 Temperature: 0.900000 Total energy: -291.473831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.473831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.511737 (E_RNA) where: Base-Base interactions energy: -189.368 where: short stacking energy: -84.354 Base-Backbone interact. energy: -0.517 local terms energy: -101.627194 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -333.424282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.424282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.502979 (E_RNA) where: Base-Base interactions energy: -234.329 where: short stacking energy: -85.435 Base-Backbone interact. energy: -0.617 local terms energy: -98.556684 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -308.655198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.655198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.798877 (E_RNA) where: Base-Base interactions energy: -225.309 where: short stacking energy: -87.150 Base-Backbone interact. energy: -1.247 local terms energy: -82.242344 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -285.360875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.360875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.488464 (E_RNA) where: Base-Base interactions energy: -187.152 where: short stacking energy: -85.525 Base-Backbone interact. energy: -0.436 local terms energy: -97.900501 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.128 (S_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: 191 Temperature: 1.100000 Total energy: -282.250162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.250162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.272194 (E_RNA) where: Base-Base interactions energy: -186.695 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.341 local terms energy: -95.236279 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -196.774247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.774247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.798379 (E_RNA) where: Base-Base interactions energy: -107.144 where: short stacking energy: -66.731 Base-Backbone interact. energy: -0.535 local terms energy: -89.119697 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -191.320574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.320574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.329939 (E_RNA) where: Base-Base interactions energy: -113.734 where: short stacking energy: -59.044 Base-Backbone interact. energy: -0.001 local terms energy: -77.594835 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -161.538071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.538071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.639658 (E_RNA) where: Base-Base interactions energy: -95.449 where: short stacking energy: -50.103 Base-Backbone interact. energy: 0.562 local terms energy: -66.752823 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.102 (S_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: 191 Temperature: 1.300000 Total energy: -158.603999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.603999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.627704 (E_RNA) where: Base-Base interactions energy: -90.691 where: short stacking energy: -40.576 Base-Backbone interact. energy: 0.682 local terms energy: -68.618385 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -152.090986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.090986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.493791 (E_RNA) where: Base-Base interactions energy: -86.505 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.313 local terms energy: -65.676136 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -321.112470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.112470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.170873 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -77.844 Base-Backbone interact. energy: 0.092 local terms energy: -86.478108 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -282.409416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.409416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.421817 (E_RNA) where: Base-Base interactions energy: -183.103 where: short stacking energy: -80.369 Base-Backbone interact. energy: 0.672 local terms energy: -99.991102 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -304.707412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.707412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.707412 (E_RNA) where: Base-Base interactions energy: -216.288 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.206 local terms energy: -88.213768 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -16.525 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: 192 Temperature: 1.050000 Total energy: -280.678942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.678942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.733792 (E_RNA) where: Base-Base interactions energy: -191.302 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.103 local terms energy: -89.329068 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.055 (S_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: 192 Temperature: 1.100000 Total energy: -275.665468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.665468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.665468 (E_RNA) where: Base-Base interactions energy: -181.381 where: short stacking energy: -74.922 Base-Backbone interact. energy: -0.359 local terms energy: -93.925918 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -18.872 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: 192 Temperature: 1.150000 Total energy: -201.638004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.638004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.832170 (E_RNA) where: Base-Base interactions energy: -119.031 where: short stacking energy: -73.877 Base-Backbone interact. energy: -0.004 local terms energy: -82.797361 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -183.514044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.514044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.572811 (E_RNA) where: Base-Base interactions energy: -100.977 where: short stacking energy: -61.691 Base-Backbone interact. energy: -0.200 local terms energy: -82.395934 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.059 (S_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: 192 Temperature: 1.250000 Total energy: -167.654038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.654038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.692884 (E_RNA) where: Base-Base interactions energy: -88.565 where: short stacking energy: -40.398 Base-Backbone interact. energy: 1.409 local terms energy: -80.536823 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -168.026916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.026916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.377153 (E_RNA) where: Base-Base interactions energy: -90.211 where: short stacking energy: -40.420 Base-Backbone interact. energy: 0.317 local terms energy: -78.482633 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.350 (S_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: 192 Temperature: 1.350000 Total energy: -141.142248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.142248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.231517 (E_RNA) where: Base-Base interactions energy: -72.216 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.371 local terms energy: -68.644144 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -326.912497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.912497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.912497 (E_RNA) where: Base-Base interactions energy: -232.129 where: short stacking energy: -80.440 Base-Backbone interact. energy: -0.166 local terms energy: -94.617518 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -320.700568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.700568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.700568 (E_RNA) where: Base-Base interactions energy: -221.684 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.549 local terms energy: -98.467822 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -19.321 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: 193 Temperature: 1.000000 Total energy: -297.688339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.688339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.807610 (E_RNA) where: Base-Base interactions energy: -195.459 where: short stacking energy: -76.558 Base-Backbone interact. energy: -0.908 local terms energy: -101.440694 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.119 (S_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: 193 Temperature: 1.050000 Total energy: -272.193017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.193017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.603274 (E_RNA) where: Base-Base interactions energy: -182.251 where: short stacking energy: -74.315 Base-Backbone interact. energy: -1.502 local terms energy: -88.850856 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. 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: -277.515370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.515370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.590448 (E_RNA) where: Base-Base interactions energy: -180.965 where: short stacking energy: -68.743 Base-Backbone interact. energy: -0.623 local terms energy: -96.001975 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -191.888883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.888883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.964377 (E_RNA) where: Base-Base interactions energy: -101.509 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.456 local terms energy: -89.999364 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -171.256952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.256952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.612896 (E_RNA) where: Base-Base interactions energy: -102.788 where: short stacking energy: -46.558 Base-Backbone interact. energy: -0.086 local terms energy: -68.738411 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -3.551 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -165.542808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.542808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.635024 (E_RNA) where: Base-Base interactions energy: -92.544 where: short stacking energy: -52.340 Base-Backbone interact. energy: -0.148 local terms energy: -72.943129 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -159.960404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.960404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.077827 (E_RNA) where: Base-Base interactions energy: -87.213 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.252 local terms energy: -72.613072 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.117 (S_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: 193 Temperature: 1.350000 Total energy: -136.134665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.134665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.142245 (E_RNA) where: Base-Base interactions energy: -71.023 where: short stacking energy: -31.863 Base-Backbone interact. energy: -0.290 local terms energy: -64.829094 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -319.631451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.631451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.631451 (E_RNA) where: Base-Base interactions energy: -227.643 where: short stacking energy: -88.455 Base-Backbone interact. energy: 1.241 local terms energy: -93.229728 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -21.406 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: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -316.611107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.611107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.611107 (E_RNA) where: Base-Base interactions energy: -225.990 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.446 local terms energy: -90.175405 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -17.932 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: 194 Temperature: 1.000000 Total energy: -300.690536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.690536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.722345 (E_RNA) where: Base-Base interactions energy: -190.816 where: short stacking energy: -85.551 Base-Backbone interact. energy: -0.205 local terms energy: -109.701373 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.032 (S_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: 194 Temperature: 1.050000 Total energy: -282.339976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.339976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.399668 (E_RNA) where: Base-Base interactions energy: -179.708 where: short stacking energy: -72.762 Base-Backbone interact. energy: -0.412 local terms energy: -102.279699 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. 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: -272.852891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.852891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.852891 (E_RNA) where: Base-Base interactions energy: -176.171 where: short stacking energy: -73.416 Base-Backbone interact. energy: -0.112 local terms energy: -96.569870 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -17.782 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: 194 Temperature: 1.150000 Total energy: -172.631975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.631975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.105821 (E_RNA) where: Base-Base interactions energy: -98.430 where: short stacking energy: -50.013 Base-Backbone interact. energy: -0.451 local terms energy: -74.225126 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 0.474 (S_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: 194 Temperature: 1.200000 Total energy: -186.435034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.435034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.460068 (E_RNA) where: Base-Base interactions energy: -106.199 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.862 local terms energy: -79.399532 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.025 (S_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: 194 Temperature: 1.250000 Total energy: -157.532681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.532681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.549683 (E_RNA) where: Base-Base interactions energy: -89.942 where: short stacking energy: -46.562 Base-Backbone interact. energy: -0.187 local terms energy: -67.420728 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.017 (S_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: 194 Temperature: 1.300000 Total energy: -156.291025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.291025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.501694 (E_RNA) where: Base-Base interactions energy: -90.417 where: short stacking energy: -53.432 Base-Backbone interact. energy: -0.329 local terms energy: -65.756100 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -146.234999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.234999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.512894 (E_RNA) where: Base-Base interactions energy: -85.048 where: short stacking energy: -44.903 Base-Backbone interact. energy: -0.477 local terms energy: -60.988638 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -2.683 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -329.022591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.022591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.022591 (E_RNA) where: Base-Base interactions energy: -227.013 where: short stacking energy: -87.770 Base-Backbone interact. energy: -0.482 local terms energy: -101.526653 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -24.463 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -317.114168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.114168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.114168 (E_RNA) where: Base-Base interactions energy: -224.576 where: short stacking energy: -78.131 Base-Backbone interact. energy: -0.284 local terms energy: -92.254634 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -18.065 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: 195 Temperature: 1.000000 Total energy: -287.681838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.681838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.693988 (E_RNA) where: Base-Base interactions energy: -195.710 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.528 local terms energy: -91.455831 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -284.302341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.302341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.305148 (E_RNA) where: Base-Base interactions energy: -182.587 where: short stacking energy: -72.948 Base-Backbone interact. energy: -0.535 local terms energy: -101.183482 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.003 (S_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: 195 Temperature: 1.100000 Total energy: -273.474094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.474094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.709478 (E_RNA) where: Base-Base interactions energy: -185.225 where: short stacking energy: -70.114 Base-Backbone interact. energy: -0.363 local terms energy: -88.121378 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.235 (S_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: 195 Temperature: 1.150000 Total energy: -177.922450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.922450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.961413 (E_RNA) where: Base-Base interactions energy: -95.894 where: short stacking energy: -48.061 Base-Backbone interact. energy: -0.567 local terms energy: -81.500253 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.039 (S_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: 195 Temperature: 1.200000 Total energy: -172.678671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.678671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.678671 (E_RNA) where: Base-Base interactions energy: -95.414 where: short stacking energy: -52.264 Base-Backbone interact. energy: -0.166 local terms energy: -77.098108 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -13.984 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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -155.815939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.815939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.933128 (E_RNA) where: Base-Base interactions energy: -90.747 where: short stacking energy: -47.072 Base-Backbone interact. energy: -0.453 local terms energy: -64.733071 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -163.889153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.889153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.907558 (E_RNA) where: Base-Base interactions energy: -104.184 where: short stacking energy: -48.436 Base-Backbone interact. energy: 0.124 local terms energy: -59.847098 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -141.616957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.616957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.739995 (E_RNA) where: Base-Base interactions energy: -80.241 where: short stacking energy: -33.853 Base-Backbone interact. energy: 1.266 local terms energy: -62.764815 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: 2.757 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -319.067639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.067639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.268130 (E_RNA) where: Base-Base interactions energy: -216.548 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.540 local terms energy: -102.179541 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -316.785604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.785604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.792592 (E_RNA) where: Base-Base interactions energy: -221.486 where: short stacking energy: -73.356 Base-Backbone interact. energy: -0.778 local terms energy: -94.528757 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -297.470495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.470495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.533281 (E_RNA) where: Base-Base interactions energy: -201.867 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.523 local terms energy: -95.143020 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. 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: -280.081318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.081318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.081318 (E_RNA) where: Base-Base interactions energy: -182.568 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.170 local terms energy: -97.343453 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -24.227 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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -273.656561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.656561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.680682 (E_RNA) where: Base-Base interactions energy: -191.323 where: short stacking energy: -78.389 Base-Backbone interact. energy: -1.333 local terms energy: -81.024704 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.024 (S_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: 196 Temperature: 1.150000 Total energy: -170.750320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.750320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.857596 (E_RNA) where: Base-Base interactions energy: -88.114 where: short stacking energy: -55.850 Base-Backbone interact. energy: -0.105 local terms energy: -82.638295 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 0.107 (S_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: 196 Temperature: 1.200000 Total energy: -179.408585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.408585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.159916 (E_RNA) where: Base-Base interactions energy: -112.274 where: short stacking energy: -46.637 Base-Backbone interact. energy: 0.861 local terms energy: -68.747332 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.751 (S_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: 196 Temperature: 1.250000 Total energy: -173.487419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.487419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.495101 (E_RNA) where: Base-Base interactions energy: -87.553 where: short stacking energy: -46.496 Base-Backbone interact. energy: -0.214 local terms energy: -85.727959 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -157.454538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.454538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.674478 (E_RNA) where: Base-Base interactions energy: -89.305 where: short stacking energy: -47.985 Base-Backbone interact. energy: -0.272 local terms energy: -68.097544 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -163.072099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.072099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.312918 (E_RNA) where: Base-Base interactions energy: -93.857 where: short stacking energy: -46.716 Base-Backbone interact. energy: -0.568 local terms energy: -68.888189 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -322.678585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.678585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.686082 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -92.369 Base-Backbone interact. energy: -0.491 local terms energy: -91.494946 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -310.847896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.847896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.061928 (E_RNA) where: Base-Base interactions energy: -211.267 where: short stacking energy: -85.511 Base-Backbone interact. energy: -0.887 local terms energy: -98.908122 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -308.854141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.854141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.854141 (E_RNA) where: Base-Base interactions energy: -213.133 where: short stacking energy: -70.784 Base-Backbone interact. energy: -1.268 local terms energy: -94.453247 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -17.921 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: 197 Temperature: 1.050000 Total energy: -283.104428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.104428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.122795 (E_RNA) where: Base-Base interactions energy: -190.223 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.327 local terms energy: -92.573357 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.018 (S_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: 197 Temperature: 1.100000 Total energy: -283.588405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.588405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.588405 (E_RNA) where: Base-Base interactions energy: -192.122 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.345 local terms energy: -91.121353 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -20.105 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: 197 Temperature: 1.150000 Total energy: -176.030638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.030638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.260107 (E_RNA) where: Base-Base interactions energy: -105.243 where: short stacking energy: -44.210 Base-Backbone interact. energy: -0.548 local terms energy: -70.469296 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 0.229 (S_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: 197 Temperature: 1.200000 Total energy: -163.613533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.613533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.712945 (E_RNA) where: Base-Base interactions energy: -94.191 where: short stacking energy: -45.106 Base-Backbone interact. energy: -0.111 local terms energy: -69.410475 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.099 (S_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: 197 Temperature: 1.250000 Total energy: -168.329513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.329513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.617651 (E_RNA) where: Base-Base interactions energy: -73.924 where: short stacking energy: -48.454 Base-Backbone interact. energy: -0.125 local terms energy: -94.568097 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -157.664357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.664357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.696554 (E_RNA) where: Base-Base interactions energy: -94.817 where: short stacking energy: -53.325 Base-Backbone interact. energy: -0.503 local terms energy: -62.376148 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -9.776 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -147.945573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.945573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.993740 (E_RNA) where: Base-Base interactions energy: -83.682 where: short stacking energy: -36.832 Base-Backbone interact. energy: -0.587 local terms energy: -63.724225 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -327.458775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.458775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.470131 (E_RNA) where: Base-Base interactions energy: -227.364 where: short stacking energy: -97.070 Base-Backbone interact. energy: -0.500 local terms energy: -99.606760 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -294.421825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.421825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.421825 (E_RNA) where: Base-Base interactions energy: -197.211 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.514 local terms energy: -96.697577 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -22.577 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: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -315.221416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.221416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.248325 (E_RNA) where: Base-Base interactions energy: -220.536 where: short stacking energy: -81.692 Base-Backbone interact. energy: 0.017 local terms energy: -94.729659 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -290.322009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.322009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.322009 (E_RNA) where: Base-Base interactions energy: -197.676 where: short stacking energy: -81.794 Base-Backbone interact. energy: -0.220 local terms energy: -92.425650 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -18.374 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: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -283.123354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.123354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.165704 (E_RNA) where: Base-Base interactions energy: -198.925 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.255 local terms energy: -83.986129 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -184.690061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.690061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.714992 (E_RNA) where: Base-Base interactions energy: -94.589 where: short stacking energy: -55.701 Base-Backbone interact. energy: 0.380 local terms energy: -90.505740 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.025 (S_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: 198 Temperature: 1.200000 Total energy: -179.176409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.176409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.202953 (E_RNA) where: Base-Base interactions energy: -101.079 where: short stacking energy: -61.270 Base-Backbone interact. energy: -0.480 local terms energy: -77.643496 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -209.953704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.953704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.237827 (E_RNA) where: Base-Base interactions energy: -135.896 where: short stacking energy: -68.409 Base-Backbone interact. energy: -0.023 local terms energy: -74.319232 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -169.408863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.408863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.419798 (E_RNA) where: Base-Base interactions energy: -95.799 where: short stacking energy: -46.762 Base-Backbone interact. energy: 1.932 local terms energy: -75.553082 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.011 (S_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: 198 Temperature: 1.350000 Total energy: -146.808974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.808974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.862841 (E_RNA) where: Base-Base interactions energy: -82.821 where: short stacking energy: -37.392 Base-Backbone interact. energy: -0.351 local terms energy: -63.690648 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -328.918604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.918604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.982480 (E_RNA) where: Base-Base interactions energy: -222.993 where: short stacking energy: -89.722 Base-Backbone interact. energy: -0.051 local terms energy: -105.937845 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -325.286300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.286300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.376169 (E_RNA) where: Base-Base interactions energy: -238.265 where: short stacking energy: -89.420 Base-Backbone interact. energy: -0.669 local terms energy: -86.442584 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -299.806910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.806910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.817559 (E_RNA) where: Base-Base interactions energy: -206.056 where: short stacking energy: -80.780 Base-Backbone interact. energy: -0.713 local terms energy: -93.048599 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. 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: -283.805262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.805262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.817810 (E_RNA) where: Base-Base interactions energy: -195.782 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.261 local terms energy: -87.774077 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.013 (S_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: 199 Temperature: 1.100000 Total energy: -285.677215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.677215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.864790 (E_RNA) where: Base-Base interactions energy: -190.801 where: short stacking energy: -74.315 Base-Backbone interact. energy: 0.438 local terms energy: -95.502312 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -174.455648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.455648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.544707 (E_RNA) where: Base-Base interactions energy: -105.889 where: short stacking energy: -56.742 Base-Backbone interact. energy: 0.316 local terms energy: -68.971635 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -182.666181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.666181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.672479 (E_RNA) where: Base-Base interactions energy: -100.519 where: short stacking energy: -55.869 Base-Backbone interact. energy: 0.329 local terms energy: -82.482398 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -218.528124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.528124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.565500 (E_RNA) where: Base-Base interactions energy: -145.369 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.068 local terms energy: -73.128214 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -165.004783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.004783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.090224 (E_RNA) where: Base-Base interactions energy: -98.499 where: short stacking energy: -38.519 Base-Backbone interact. energy: -0.540 local terms energy: -66.051808 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.085 (S_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: 199 Temperature: 1.350000 Total energy: -145.421569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.421569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.547246 (E_RNA) where: Base-Base interactions energy: -81.846 where: short stacking energy: -41.156 Base-Backbone interact. energy: -0.492 local terms energy: -63.209134 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -4.527 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -334.245098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.245098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.333361 (E_RNA) where: Base-Base interactions energy: -232.884 where: short stacking energy: -87.120 Base-Backbone interact. energy: -0.464 local terms energy: -100.985144 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -321.100195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.100195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.112254 (E_RNA) where: Base-Base interactions energy: -222.654 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.798 local terms energy: -97.660523 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -300.130688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.130688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.291916 (E_RNA) where: Base-Base interactions energy: -205.806 where: short stacking energy: -79.753 Base-Backbone interact. energy: -0.384 local terms energy: -94.102237 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. 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: -286.366678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.366678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.366678 (E_RNA) where: Base-Base interactions energy: -192.728 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.380 local terms energy: -93.259250 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -18.301 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -272.539226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.539226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.539226 (E_RNA) where: Base-Base interactions energy: -188.716 where: short stacking energy: -75.813 Base-Backbone interact. energy: -0.623 local terms energy: -83.200265 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -182.335406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.335406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.455343 (E_RNA) where: Base-Base interactions energy: -105.471 where: short stacking energy: -57.253 Base-Backbone interact. energy: -0.632 local terms energy: -76.352116 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.120 (S_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: 200 Temperature: 1.200000 Total energy: -227.192343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.192343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.192343 (E_RNA) where: Base-Base interactions energy: -148.373 where: short stacking energy: -55.851 Base-Backbone interact. energy: -0.006 local terms energy: -78.814198 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -11.948 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -163.618639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.618639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.853495 (E_RNA) where: Base-Base interactions energy: -95.778 where: short stacking energy: -57.162 Base-Backbone interact. energy: 0.442 local terms energy: -68.517327 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -151.191515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.191515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.197524 (E_RNA) where: Base-Base interactions energy: -78.851 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.317 local terms energy: -72.029462 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -143.846377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.846377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.946483 (E_RNA) where: Base-Base interactions energy: -81.141 where: short stacking energy: -46.172 Base-Backbone interact. energy: -0.780 local terms energy: -62.025053 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -321.572258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.572258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.582611 (E_RNA) where: Base-Base interactions energy: -228.907 where: short stacking energy: -79.072 Base-Backbone interact. energy: -1.734 local terms energy: -90.941727 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -298.602423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.602423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.792848 (E_RNA) where: Base-Base interactions energy: -198.785 where: short stacking energy: -84.624 Base-Backbone interact. energy: -0.309 local terms energy: -99.698250 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -297.048040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.048040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.065917 (E_RNA) where: Base-Base interactions energy: -199.699 where: short stacking energy: -75.508 Base-Backbone interact. energy: 0.406 local terms energy: -97.773029 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.018 (S_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: 201 Temperature: 1.050000 Total energy: -281.491477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.491477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.509618 (E_RNA) where: Base-Base interactions energy: -189.469 where: short stacking energy: -70.588 Base-Backbone interact. energy: -0.750 local terms energy: -91.290328 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -274.329469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.329469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.351696 (E_RNA) where: Base-Base interactions energy: -189.804 where: short stacking energy: -74.947 Base-Backbone interact. energy: -0.319 local terms energy: -84.228376 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -247.004577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.004577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.052375 (E_RNA) where: Base-Base interactions energy: -167.445 where: short stacking energy: -65.909 Base-Backbone interact. energy: -0.368 local terms energy: -79.238988 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.048 (S_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: 201 Temperature: 1.200000 Total energy: -193.741086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.741086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.591063 (E_RNA) where: Base-Base interactions energy: -121.432 where: short stacking energy: -57.738 Base-Backbone interact. energy: -0.815 local terms energy: -72.343593 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 0.850 (S_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: 201 Temperature: 1.250000 Total energy: -162.838443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.838443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.883914 (E_RNA) where: Base-Base interactions energy: -84.456 where: short stacking energy: -55.181 Base-Backbone interact. energy: -0.150 local terms energy: -78.278088 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -161.281863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.281863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.482303 (E_RNA) where: Base-Base interactions energy: -79.928 where: short stacking energy: -49.968 Base-Backbone interact. energy: 0.263 local terms energy: -81.817466 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -152.718401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.718401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.885223 (E_RNA) where: Base-Base interactions energy: -83.123 where: short stacking energy: -45.102 Base-Backbone interact. energy: -1.131 local terms energy: -68.630802 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.167 (S_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: 202 Temperature: 0.900000 Total energy: -311.137881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.137881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.169946 (E_RNA) where: Base-Base interactions energy: -207.451 where: short stacking energy: -82.468 Base-Backbone interact. energy: -0.443 local terms energy: -103.275703 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -315.429434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.429434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.429434 (E_RNA) where: Base-Base interactions energy: -215.869 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.649 local terms energy: -98.910961 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -313.670553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.670553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.759134 (E_RNA) where: Base-Base interactions energy: -214.721 where: short stacking energy: -84.651 Base-Backbone interact. energy: 0.464 local terms energy: -99.501979 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.089 (S_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: 202 Temperature: 1.050000 Total energy: -279.388688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.388688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.403902 (E_RNA) where: Base-Base interactions energy: -193.609 where: short stacking energy: -80.623 Base-Backbone interact. energy: 4.474 local terms energy: -90.268647 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -282.752486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.752486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.975488 (E_RNA) where: Base-Base interactions energy: -178.723 where: short stacking energy: -76.085 Base-Backbone interact. energy: 0.095 local terms energy: -104.347060 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -259.577170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.577170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.609232 (E_RNA) where: Base-Base interactions energy: -161.222 where: short stacking energy: -70.460 Base-Backbone interact. energy: -0.700 local terms energy: -97.687483 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -168.801221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.801221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.801221 (E_RNA) where: Base-Base interactions energy: -100.634 where: short stacking energy: -41.742 Base-Backbone interact. energy: 0.047 local terms energy: -68.214213 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -4.979 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -180.696391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.696391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.701821 (E_RNA) where: Base-Base interactions energy: -108.357 where: short stacking energy: -57.089 Base-Backbone interact. energy: -0.251 local terms energy: -72.094098 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -159.833926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.833926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.952795 (E_RNA) where: Base-Base interactions energy: -86.408 where: short stacking energy: -42.652 Base-Backbone interact. energy: 0.539 local terms energy: -74.083848 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -173.704095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.704095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.709256 (E_RNA) where: Base-Base interactions energy: -118.635 where: short stacking energy: -46.567 Base-Backbone interact. energy: -0.016 local terms energy: -55.058719 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.005 (S_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: 203 Temperature: 0.900000 Total energy: -301.701649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.701649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.710616 (E_RNA) where: Base-Base interactions energy: -200.478 where: short stacking energy: -68.323 Base-Backbone interact. energy: -1.077 local terms energy: -100.155036 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -321.710086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.710086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.939359 (E_RNA) where: Base-Base interactions energy: -225.257 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.768 local terms energy: -95.914140 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.229 (S_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: 203 Temperature: 1.000000 Total energy: -325.060114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.060114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.103689 (E_RNA) where: Base-Base interactions energy: -231.133 where: short stacking energy: -83.648 Base-Backbone interact. energy: -1.089 local terms energy: -92.881229 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -282.694834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.694834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.694834 (E_RNA) where: Base-Base interactions energy: -188.062 where: short stacking energy: -83.808 Base-Backbone interact. energy: 0.173 local terms energy: -94.806081 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -21.627 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -280.749668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.749668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.963133 (E_RNA) where: Base-Base interactions energy: -183.478 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.280 local terms energy: -97.205572 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -238.348384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.348384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.482391 (E_RNA) where: Base-Base interactions energy: -153.876 where: short stacking energy: -73.737 Base-Backbone interact. energy: 0.067 local terms energy: -84.673101 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. 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: -179.195657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.195657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.338486 (E_RNA) where: Base-Base interactions energy: -96.859 where: short stacking energy: -44.987 Base-Backbone interact. energy: -0.291 local terms energy: -82.188800 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.143 (S_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: 203 Temperature: 1.250000 Total energy: -162.151598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.151598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.234011 (E_RNA) where: Base-Base interactions energy: -91.665 where: short stacking energy: -37.255 Base-Backbone interact. energy: -0.204 local terms energy: -70.364724 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -169.829997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.829997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.247999 (E_RNA) where: Base-Base interactions energy: -92.535 where: short stacking energy: -46.793 Base-Backbone interact. energy: 0.225 local terms energy: -77.937578 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -149.680691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.680691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.103360 (E_RNA) where: Base-Base interactions energy: -83.980 where: short stacking energy: -46.345 Base-Backbone interact. energy: -0.131 local terms energy: -65.991684 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -1.889 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -327.448976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.448976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.448976 (E_RNA) where: Base-Base interactions energy: -230.805 where: short stacking energy: -98.675 Base-Backbone interact. energy: -0.146 local terms energy: -96.497458 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -25.956 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: 204 Temperature: 0.950000 Total energy: -299.125312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.125312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.125312 (E_RNA) where: Base-Base interactions energy: -206.330 where: short stacking energy: -87.596 Base-Backbone interact. energy: 1.275 local terms energy: -94.069750 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -21.910 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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -317.333344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.333344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.333344 (E_RNA) where: Base-Base interactions energy: -218.562 where: short stacking energy: -76.395 Base-Backbone interact. energy: -0.728 local terms energy: -98.043417 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -21.587 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: 204 Temperature: 1.050000 Total energy: -280.929739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.929739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.967451 (E_RNA) where: Base-Base interactions energy: -193.657 where: short stacking energy: -70.772 Base-Backbone interact. energy: -1.096 local terms energy: -86.214546 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.038 (S_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: 204 Temperature: 1.100000 Total energy: -271.712545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.712545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.723010 (E_RNA) where: Base-Base interactions energy: -183.635 where: short stacking energy: -86.397 Base-Backbone interact. energy: -0.555 local terms energy: -87.532754 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -244.420242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.420242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.560393 (E_RNA) where: Base-Base interactions energy: -155.615 where: short stacking energy: -68.331 Base-Backbone interact. energy: -0.380 local terms energy: -88.565510 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -172.640480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.640480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.643384 (E_RNA) where: Base-Base interactions energy: -86.569 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.066 local terms energy: -86.008558 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.003 (S_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: 204 Temperature: 1.250000 Total energy: -161.945177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.945177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.996439 (E_RNA) where: Base-Base interactions energy: -98.018 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.397 local terms energy: -63.581450 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: 4.225 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -146.323050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.323050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.602430 (E_RNA) where: Base-Base interactions energy: -77.157 where: short stacking energy: -34.884 Base-Backbone interact. energy: -0.584 local terms energy: -68.860870 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -145.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.558245 (E_RNA) where: Base-Base interactions energy: -82.901 where: short stacking energy: -48.560 Base-Backbone interact. energy: -0.293 local terms energy: -62.363946 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -324.725826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.725826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.744504 (E_RNA) where: Base-Base interactions energy: -221.140 where: short stacking energy: -92.726 Base-Backbone interact. energy: -1.404 local terms energy: -102.200924 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -324.885612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.885612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.914028 (E_RNA) where: Base-Base interactions energy: -234.951 where: short stacking energy: -84.466 Base-Backbone interact. energy: -0.833 local terms energy: -89.129637 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -297.584521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.584521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.584521 (E_RNA) where: Base-Base interactions energy: -201.086 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.531 local terms energy: -95.967748 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -21.994 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: 205 Temperature: 1.050000 Total energy: -280.885151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.885151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970999 (E_RNA) where: Base-Base interactions energy: -192.683 where: short stacking energy: -79.021 Base-Backbone interact. energy: -0.220 local terms energy: -88.068740 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -272.346661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.346661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.346661 (E_RNA) where: Base-Base interactions energy: -186.256 where: short stacking energy: -74.697 Base-Backbone interact. energy: -0.150 local terms energy: -85.941163 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -20.090 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: 205 Temperature: 1.150000 Total energy: -232.161090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.161090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.161090 (E_RNA) where: Base-Base interactions energy: -156.120 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.428 local terms energy: -75.612553 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -15.735 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: 205 Temperature: 1.200000 Total energy: -163.330516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.330516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.531943 (E_RNA) where: Base-Base interactions energy: -94.248 where: short stacking energy: -52.204 Base-Backbone interact. energy: 0.216 local terms energy: -69.499036 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.201 (S_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: 205 Temperature: 1.250000 Total energy: -180.015425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.015425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.140600 (E_RNA) where: Base-Base interactions energy: -105.038 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.478 local terms energy: -74.624410 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -156.956776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.956776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.261147 (E_RNA) where: Base-Base interactions energy: -85.127 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.083 local terms energy: -72.051489 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -154.873781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.873781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.884431 (E_RNA) where: Base-Base interactions energy: -88.505 where: short stacking energy: -46.830 Base-Backbone interact. energy: 0.064 local terms energy: -66.443981 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: 2.986 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -326.299649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.299649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.402332 (E_RNA) where: Base-Base interactions energy: -232.765 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.825 local terms energy: -92.812327 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -323.072108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.072108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.076284 (E_RNA) where: Base-Base interactions energy: -218.675 where: short stacking energy: -85.973 Base-Backbone interact. energy: 0.228 local terms energy: -104.629260 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -294.778276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.778276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.932410 (E_RNA) where: Base-Base interactions energy: -203.958 where: short stacking energy: -84.775 Base-Backbone interact. energy: -1.338 local terms energy: -89.636440 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.154 (S_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: 206 Temperature: 1.050000 Total energy: -282.289142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.289142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.533857 (E_RNA) where: Base-Base interactions energy: -180.485 where: short stacking energy: -77.145 Base-Backbone interact. energy: -0.161 local terms energy: -101.887875 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -282.795570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.795570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.795570 (E_RNA) where: Base-Base interactions energy: -186.359 where: short stacking energy: -89.240 Base-Backbone interact. energy: -0.477 local terms energy: -95.959630 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -23.922 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: 206 Temperature: 1.150000 Total energy: -245.261562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.261562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.343117 (E_RNA) where: Base-Base interactions energy: -161.672 where: short stacking energy: -68.532 Base-Backbone interact. energy: 0.345 local terms energy: -84.016162 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.082 (S_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: 206 Temperature: 1.200000 Total energy: -175.707843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.707843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.711183 (E_RNA) where: Base-Base interactions energy: -99.457 where: short stacking energy: -49.114 Base-Backbone interact. energy: -0.273 local terms energy: -75.981519 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.003 (S_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: 206 Temperature: 1.250000 Total energy: -155.966228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.966228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.039384 (E_RNA) where: Base-Base interactions energy: -88.546 where: short stacking energy: -44.729 Base-Backbone interact. energy: -0.170 local terms energy: -67.323041 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -160.161252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.161252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.331354 (E_RNA) where: Base-Base interactions energy: -87.246 where: short stacking energy: -46.640 Base-Backbone interact. energy: 0.348 local terms energy: -73.433153 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -139.731818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.731818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.760693 (E_RNA) where: Base-Base interactions energy: -75.384 where: short stacking energy: -27.296 Base-Backbone interact. energy: 0.504 local terms energy: -64.880781 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -1.969 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -328.800832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.800832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.811703 (E_RNA) where: Base-Base interactions energy: -234.353 where: short stacking energy: -80.076 Base-Backbone interact. energy: -1.140 local terms energy: -93.318458 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -304.128803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.128803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.128803 (E_RNA) where: Base-Base interactions energy: -211.593 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.328 local terms energy: -92.208708 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -322.481232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.481232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.509122 (E_RNA) where: Base-Base interactions energy: -219.463 where: short stacking energy: -86.993 Base-Backbone interact. energy: -0.160 local terms energy: -102.885934 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.028 (S_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: 207 Temperature: 1.050000 Total energy: -281.521932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.521932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.888353 (E_RNA) where: Base-Base interactions energy: -193.443 where: short stacking energy: -87.598 Base-Backbone interact. energy: 0.509 local terms energy: -88.954880 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -280.172497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.172497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.172497 (E_RNA) where: Base-Base interactions energy: -182.694 where: short stacking energy: -75.093 Base-Backbone interact. energy: -0.162 local terms energy: -97.316862 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -21.938 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: 207 Temperature: 1.150000 Total energy: -257.650455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.650455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.659757 (E_RNA) where: Base-Base interactions energy: -161.929 where: short stacking energy: -67.906 Base-Backbone interact. energy: 0.047 local terms energy: -95.777963 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.009 (S_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: 207 Temperature: 1.200000 Total energy: -174.100404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.100404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.773346 (E_RNA) where: Base-Base interactions energy: -92.855 where: short stacking energy: -44.928 Base-Backbone interact. energy: -0.191 local terms energy: -81.727100 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -170.487675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.487675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.494304 (E_RNA) where: Base-Base interactions energy: -92.001 where: short stacking energy: -52.232 Base-Backbone interact. energy: 0.802 local terms energy: -79.295221 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -164.505448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.505448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.613382 (E_RNA) where: Base-Base interactions energy: -100.539 where: short stacking energy: -48.042 Base-Backbone interact. energy: 3.589 local terms energy: -67.663140 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -149.174301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.174301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.180820 (E_RNA) where: Base-Base interactions energy: -84.275 where: short stacking energy: -42.179 Base-Backbone interact. energy: 0.830 local terms energy: -65.735842 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -1.036 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -320.681986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.681986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.681986 (E_RNA) where: Base-Base interactions energy: -225.811 where: short stacking energy: -85.486 Base-Backbone interact. energy: -1.167 local terms energy: -93.704462 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -20.474 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: 208 Temperature: 0.950000 Total energy: -297.116325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.116325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.182557 (E_RNA) where: Base-Base interactions energy: -203.290 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.149 local terms energy: -93.743316 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -307.350411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.350411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.443323 (E_RNA) where: Base-Base interactions energy: -207.214 where: short stacking energy: -80.176 Base-Backbone interact. energy: -0.248 local terms energy: -99.981257 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.093 (S_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: 208 Temperature: 1.050000 Total energy: -272.703745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.703745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.811480 (E_RNA) where: Base-Base interactions energy: -174.746 where: short stacking energy: -81.798 Base-Backbone interact. energy: 1.333 local terms energy: -99.398389 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -261.477741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.477741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.541349 (E_RNA) where: Base-Base interactions energy: -171.685 where: short stacking energy: -81.452 Base-Backbone interact. energy: -0.320 local terms energy: -89.536460 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -273.199740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.199740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.199740 (E_RNA) where: Base-Base interactions energy: -186.641 where: short stacking energy: -76.104 Base-Backbone interact. energy: 0.311 local terms energy: -86.869762 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -18.868 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: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -179.575893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.575893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.590359 (E_RNA) where: Base-Base interactions energy: -100.099 where: short stacking energy: -57.364 Base-Backbone interact. energy: -0.155 local terms energy: -79.335717 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.014 (S_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: 208 Temperature: 1.250000 Total energy: -163.990531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.990531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.994390 (E_RNA) where: Base-Base interactions energy: -91.347 where: short stacking energy: -49.442 Base-Backbone interact. energy: -0.256 local terms energy: -72.391533 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -158.099044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.099044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.183053 (E_RNA) where: Base-Base interactions energy: -83.902 where: short stacking energy: -48.720 Base-Backbone interact. energy: -0.952 local terms energy: -73.329762 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -167.520732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.520732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.533716 (E_RNA) where: Base-Base interactions energy: -94.495 where: short stacking energy: -46.533 Base-Backbone interact. energy: -0.064 local terms energy: -72.974285 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -326.728516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.728516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.728516 (E_RNA) where: Base-Base interactions energy: -225.808 where: short stacking energy: -80.885 Base-Backbone interact. energy: -1.059 local terms energy: -99.861922 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -324.847819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.847819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.895829 (E_RNA) where: Base-Base interactions energy: -226.462 where: short stacking energy: -85.347 Base-Backbone interact. energy: -0.108 local terms energy: -98.325701 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -296.420853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.420853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.423692 (E_RNA) where: Base-Base interactions energy: -205.160 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.740 local terms energy: -90.523089 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.003 (S_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: 209 Temperature: 1.050000 Total energy: -289.049657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.049657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.058339 (E_RNA) where: Base-Base interactions energy: -195.211 where: short stacking energy: -72.564 Base-Backbone interact. energy: -0.669 local terms energy: -93.178074 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -270.154379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.154379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.247787 (E_RNA) where: Base-Base interactions energy: -182.977 where: short stacking energy: -71.074 Base-Backbone interact. energy: -0.198 local terms energy: -87.072898 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -260.857442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.857442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.941765 (E_RNA) where: Base-Base interactions energy: -170.578 where: short stacking energy: -59.828 Base-Backbone interact. energy: -0.892 local terms energy: -89.471546 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 0.084 (S_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: 209 Temperature: 1.200000 Total energy: -176.825001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.825001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.825001 (E_RNA) where: Base-Base interactions energy: -97.710 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.187 local terms energy: -78.928871 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -11.573 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: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -170.428708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.428708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.619070 (E_RNA) where: Base-Base interactions energy: -89.703 where: short stacking energy: -53.042 Base-Backbone interact. energy: -0.323 local terms energy: -80.592856 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -151.111755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.111755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.147128 (E_RNA) where: Base-Base interactions energy: -89.119 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.052 local terms energy: -61.975821 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -145.368512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.368512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.474420 (E_RNA) where: Base-Base interactions energy: -92.151 where: short stacking energy: -46.306 Base-Backbone interact. energy: 1.485 local terms energy: -54.808355 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -325.251908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.251908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.283280 (E_RNA) where: Base-Base interactions energy: -224.276 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.391 local terms energy: -100.615916 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -313.860925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.860925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.860925 (E_RNA) where: Base-Base interactions energy: -232.245 where: short stacking energy: -73.637 Base-Backbone interact. energy: -0.467 local terms energy: -81.148946 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -15.892 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -293.823698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.823698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.858543 (E_RNA) where: Base-Base interactions energy: -195.922 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.330 local terms energy: -97.606068 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.035 (S_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: 210 Temperature: 1.050000 Total energy: -285.560340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.560340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.569342 (E_RNA) where: Base-Base interactions energy: -192.478 where: short stacking energy: -73.673 Base-Backbone interact. energy: -0.677 local terms energy: -92.414550 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -279.009579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.009579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.086834 (E_RNA) where: Base-Base interactions energy: -184.629 where: short stacking energy: -73.233 Base-Backbone interact. energy: 0.547 local terms energy: -95.005096 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.077 (S_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: 210 Temperature: 1.150000 Total energy: -275.397076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.397076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.468619 (E_RNA) where: Base-Base interactions energy: -182.875 where: short stacking energy: -68.456 Base-Backbone interact. energy: -0.319 local terms energy: -92.274674 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.072 (S_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: 210 Temperature: 1.200000 Total energy: -159.494652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.494652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.494652 (E_RNA) where: Base-Base interactions energy: -81.212 where: short stacking energy: -47.194 Base-Backbone interact. energy: -1.034 local terms energy: -77.248918 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -3.873 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: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -186.453047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.453047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.477751 (E_RNA) where: Base-Base interactions energy: -117.912 where: short stacking energy: -50.287 Base-Backbone interact. energy: 0.843 local terms energy: -69.409104 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -153.800626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.800626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.800626 (E_RNA) where: Base-Base interactions energy: -75.754 where: short stacking energy: -41.244 Base-Backbone interact. energy: -0.415 local terms energy: -77.631858 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -1.880 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -166.068206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.068206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.245656 (E_RNA) where: Base-Base interactions energy: -99.157 where: short stacking energy: -65.438 Base-Backbone interact. energy: -0.045 local terms energy: -67.043922 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -341.144279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.144279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.144279 (E_RNA) where: Base-Base interactions energy: -232.143 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.423 local terms energy: -108.577937 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -24.822 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -323.216385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.216385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.242189 (E_RNA) where: Base-Base interactions energy: -231.592 where: short stacking energy: -79.591 Base-Backbone interact. energy: -1.566 local terms energy: -90.084412 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -280.945031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.945031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.945031 (E_RNA) where: Base-Base interactions energy: -195.639 where: short stacking energy: -62.966 Base-Backbone interact. energy: -0.270 local terms energy: -85.035430 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -14.411 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: 211 Temperature: 1.050000 Total energy: -281.909191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.909191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.909191 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -74.230 Base-Backbone interact. energy: -0.450 local terms energy: -93.585504 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -18.217 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: 211 Temperature: 1.100000 Total energy: -269.961856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.961856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.996430 (E_RNA) where: Base-Base interactions energy: -177.312 where: short stacking energy: -70.735 Base-Backbone interact. energy: -0.252 local terms energy: -92.432627 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.035 (S_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: 211 Temperature: 1.150000 Total energy: -263.091574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.091574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.091574 (E_RNA) where: Base-Base interactions energy: -185.850 where: short stacking energy: -61.868 Base-Backbone interact. energy: 0.853 local terms energy: -78.094438 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -169.104114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.104114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.162115 (E_RNA) where: Base-Base interactions energy: -93.719 where: short stacking energy: -62.462 Base-Backbone interact. energy: -0.066 local terms energy: -75.377902 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -163.893515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.893515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.934978 (E_RNA) where: Base-Base interactions energy: -90.013 where: short stacking energy: -53.839 Base-Backbone interact. energy: -0.959 local terms energy: -72.962464 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -156.074032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.074032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.310528 (E_RNA) where: Base-Base interactions energy: -81.381 where: short stacking energy: -44.908 Base-Backbone interact. energy: -0.096 local terms energy: -74.833371 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -164.647081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.647081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.674976 (E_RNA) where: Base-Base interactions energy: -94.344 where: short stacking energy: -49.960 Base-Backbone interact. energy: 0.443 local terms energy: -70.773671 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -314.565539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.565539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.646775 (E_RNA) where: Base-Base interactions energy: -216.252 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.339 local terms energy: -98.056040 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -314.883850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.883850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.980450 (E_RNA) where: Base-Base interactions energy: -217.696 where: short stacking energy: -74.145 Base-Backbone interact. energy: 0.206 local terms energy: -97.490790 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -282.560158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.560158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.560158 (E_RNA) where: Base-Base interactions energy: -198.810 where: short stacking energy: -73.866 Base-Backbone interact. energy: 1.042 local terms energy: -84.792609 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -21.559 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: 212 Temperature: 1.050000 Total energy: -270.126630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.126630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.448046 (E_RNA) where: Base-Base interactions energy: -174.432 where: short stacking energy: -71.996 Base-Backbone interact. energy: -0.193 local terms energy: -95.823510 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -290.307842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.307842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.336287 (E_RNA) where: Base-Base interactions energy: -193.569 where: short stacking energy: -92.083 Base-Backbone interact. energy: -0.915 local terms energy: -95.851989 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -3.881 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.028 (S_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: 212 Temperature: 1.150000 Total energy: -263.639554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.639554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.639554 (E_RNA) where: Base-Base interactions energy: -185.658 where: short stacking energy: -74.745 Base-Backbone interact. energy: -0.486 local terms energy: -77.495793 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -165.003795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.003795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.023677 (E_RNA) where: Base-Base interactions energy: -96.787 where: short stacking energy: -44.721 Base-Backbone interact. energy: 0.082 local terms energy: -68.319457 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -158.546246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.546246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.735252 (E_RNA) where: Base-Base interactions energy: -87.251 where: short stacking energy: -51.369 Base-Backbone interact. energy: 0.603 local terms energy: -72.087248 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -150.155177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.155177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.352654 (E_RNA) where: Base-Base interactions energy: -84.430 where: short stacking energy: -47.039 Base-Backbone interact. energy: -0.101 local terms energy: -65.821176 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -145.222753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.222753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.734805 (E_RNA) where: Base-Base interactions energy: -85.783 where: short stacking energy: -46.861 Base-Backbone interact. energy: -0.121 local terms energy: -59.830716 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -5.008 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -322.221355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.221355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.264564 (E_RNA) where: Base-Base interactions energy: -223.746 where: short stacking energy: -92.582 Base-Backbone interact. energy: 0.120 local terms energy: -98.638011 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -311.541064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.541064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.541064 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -78.709 Base-Backbone interact. energy: 1.737 local terms energy: -85.439980 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -16.474 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: 213 Temperature: 1.000000 Total energy: -287.129684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.129684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.178105 (E_RNA) where: Base-Base interactions energy: -193.751 where: short stacking energy: -68.881 Base-Backbone interact. energy: -1.177 local terms energy: -92.249467 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -273.262802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.262802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.289020 (E_RNA) where: Base-Base interactions energy: -185.395 where: short stacking energy: -61.534 Base-Backbone interact. energy: -0.429 local terms energy: -87.465712 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -279.859773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.859773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.006748 (E_RNA) where: Base-Base interactions energy: -189.323 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.267 local terms energy: -90.416849 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.147 (S_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: 213 Temperature: 1.150000 Total energy: -275.227573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.227573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.657017 (E_RNA) where: Base-Base interactions energy: -178.407 where: short stacking energy: -66.733 Base-Backbone interact. energy: -0.408 local terms energy: -96.842495 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.429 (S_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: 213 Temperature: 1.200000 Total energy: -172.846177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.846177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.138835 (E_RNA) where: Base-Base interactions energy: -93.989 where: short stacking energy: -50.326 Base-Backbone interact. energy: -0.127 local terms energy: -79.022805 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -12.414 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -165.650506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.650506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.744603 (E_RNA) where: Base-Base interactions energy: -93.263 where: short stacking energy: -49.021 Base-Backbone interact. energy: -0.080 local terms energy: -72.401910 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -161.347952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.347952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.679063 (E_RNA) where: Base-Base interactions energy: -82.300 where: short stacking energy: -38.755 Base-Backbone interact. energy: -0.261 local terms energy: -79.118657 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -164.182867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.182867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.233778 (E_RNA) where: Base-Base interactions energy: -90.045 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.062 local terms energy: -74.126011 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -325.543445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.543445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.543445 (E_RNA) where: Base-Base interactions energy: -221.701 where: short stacking energy: -84.913 Base-Backbone interact. energy: -0.576 local terms energy: -103.266569 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -321.802579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.802579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.847474 (E_RNA) where: Base-Base interactions energy: -226.478 where: short stacking energy: -97.382 Base-Backbone interact. energy: 0.889 local terms energy: -96.258583 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -295.035544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.035544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.048196 (E_RNA) where: Base-Base interactions energy: -197.268 where: short stacking energy: -89.208 Base-Backbone interact. energy: 2.371 local terms energy: -100.150895 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -287.228661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.228661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.228661 (E_RNA) where: Base-Base interactions energy: -192.181 where: short stacking energy: -78.760 Base-Backbone interact. energy: -0.240 local terms energy: -94.807665 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -21.877 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: 214 Temperature: 1.100000 Total energy: -271.276893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.276893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.345151 (E_RNA) where: Base-Base interactions energy: -180.868 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.247 local terms energy: -90.229717 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.068 (S_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: 214 Temperature: 1.150000 Total energy: -287.484288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.484288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.501151 (E_RNA) where: Base-Base interactions energy: -199.986 where: short stacking energy: -74.957 Base-Backbone interact. energy: 2.610 local terms energy: -90.125636 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.017 (S_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: 214 Temperature: 1.200000 Total energy: -178.283920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.283920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.335067 (E_RNA) where: Base-Base interactions energy: -93.101 where: short stacking energy: -51.385 Base-Backbone interact. energy: -0.482 local terms energy: -84.751284 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -163.264886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.264886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.410885 (E_RNA) where: Base-Base interactions energy: -90.035 where: short stacking energy: -49.934 Base-Backbone interact. energy: 0.140 local terms energy: -73.515294 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -153.886837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.886837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.170751 (E_RNA) where: Base-Base interactions energy: -77.279 where: short stacking energy: -50.524 Base-Backbone interact. energy: -0.172 local terms energy: -76.720182 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -160.273494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.273494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.273494 (E_RNA) where: Base-Base interactions energy: -87.463 where: short stacking energy: -42.763 Base-Backbone interact. energy: -0.509 local terms energy: -72.301939 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -7.370 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -327.462919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.462919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.624266 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -83.886 Base-Backbone interact. energy: -0.652 local terms energy: -95.362285 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -323.227799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.227799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.227799 (E_RNA) where: Base-Base interactions energy: -224.827 where: short stacking energy: -91.879 Base-Backbone interact. energy: -0.395 local terms energy: -98.005983 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -22.480 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: 215 Temperature: 1.000000 Total energy: -291.087367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.087367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.087367 (E_RNA) where: Base-Base interactions energy: -192.461 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.074 local terms energy: -98.552334 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -26.025 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: 215 Temperature: 1.050000 Total energy: -295.055276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.055276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.066078 (E_RNA) where: Base-Base interactions energy: -197.824 where: short stacking energy: -88.314 Base-Backbone interact. energy: 0.036 local terms energy: -97.278512 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -266.292877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.292877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.424992 (E_RNA) where: Base-Base interactions energy: -182.381 where: short stacking energy: -75.565 Base-Backbone interact. energy: 0.327 local terms energy: -84.370290 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.132 (S_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: 215 Temperature: 1.150000 Total energy: -268.293903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.293903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.293903 (E_RNA) where: Base-Base interactions energy: -185.105 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.824 local terms energy: -82.365352 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -170.519678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.519678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.080349 (E_RNA) where: Base-Base interactions energy: -92.223 where: short stacking energy: -52.232 Base-Backbone interact. energy: -0.193 local terms energy: -78.664017 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.561 (S_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: -160.197326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.197326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.281049 (E_RNA) where: Base-Base interactions energy: -87.534 where: short stacking energy: -44.695 Base-Backbone interact. energy: -0.116 local terms energy: -72.630327 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -158.923340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.923340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.929118 (E_RNA) where: Base-Base interactions energy: -81.548 where: short stacking energy: -45.172 Base-Backbone interact. energy: 1.683 local terms energy: -79.063530 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -148.895415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.895415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.905536 (E_RNA) where: Base-Base interactions energy: -85.477 where: short stacking energy: -41.459 Base-Backbone interact. energy: -0.568 local terms energy: -62.860707 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -323.081299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.081299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.081299 (E_RNA) where: Base-Base interactions energy: -219.599 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.939 local terms energy: -102.543097 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -26.762 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -324.343300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.343300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.343300 (E_RNA) where: Base-Base interactions energy: -230.549 where: short stacking energy: -81.127 Base-Backbone interact. energy: -0.817 local terms energy: -92.977610 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -22.613 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: 216 Temperature: 1.000000 Total energy: -285.484042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.484042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.617260 (E_RNA) where: Base-Base interactions energy: -194.930 where: short stacking energy: -90.168 Base-Backbone interact. energy: 0.563 local terms energy: -91.250466 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -9.628 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -302.247090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.247090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.304480 (E_RNA) where: Base-Base interactions energy: -201.928 where: short stacking energy: -81.213 Base-Backbone interact. energy: -1.738 local terms energy: -98.637930 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -268.565186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.565186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.565186 (E_RNA) where: Base-Base interactions energy: -176.978 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.584 local terms energy: -91.003730 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -18.394 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: 216 Temperature: 1.150000 Total energy: -265.582577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.582577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.618123 (E_RNA) where: Base-Base interactions energy: -184.156 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.084 local terms energy: -81.378285 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.036 (S_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: 216 Temperature: 1.200000 Total energy: -180.243828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.243828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.256656 (E_RNA) where: Base-Base interactions energy: -100.921 where: short stacking energy: -59.750 Base-Backbone interact. energy: -0.244 local terms energy: -79.091594 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.013 (S_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: -149.548995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.548995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.584098 (E_RNA) where: Base-Base interactions energy: -89.296 where: short stacking energy: -41.441 Base-Backbone interact. energy: -0.090 local terms energy: -60.198924 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -152.473632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.473632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.548201 (E_RNA) where: Base-Base interactions energy: -82.033 where: short stacking energy: -33.007 Base-Backbone interact. energy: 0.260 local terms energy: -70.775469 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: 1.942 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -159.850829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.850829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.210310 (E_RNA) where: Base-Base interactions energy: -79.792 where: short stacking energy: -42.275 Base-Backbone interact. energy: -0.204 local terms energy: -80.213900 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -327.704612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.805284 (E_RNA) where: Base-Base interactions energy: -224.241 where: short stacking energy: -87.724 Base-Backbone interact. energy: 2.752 local terms energy: -106.316571 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -308.186891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.186891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.230445 (E_RNA) where: Base-Base interactions energy: -211.987 where: short stacking energy: -73.803 Base-Backbone interact. energy: 1.470 local terms energy: -97.712643 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -279.268875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.268875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.550803 (E_RNA) where: Base-Base interactions energy: -191.115 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.050 local terms energy: -88.386437 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.282 (S_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: 217 Temperature: 1.050000 Total energy: -291.323901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.323901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.323901 (E_RNA) where: Base-Base interactions energy: -198.903 where: short stacking energy: -78.149 Base-Backbone interact. energy: -0.354 local terms energy: -92.066993 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -21.997 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: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -266.730583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.730583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.778915 (E_RNA) where: Base-Base interactions energy: -172.381 where: short stacking energy: -70.953 Base-Backbone interact. energy: 0.120 local terms energy: -94.518086 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -276.171359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.171359 (E_RNA) where: Base-Base interactions energy: -185.069 where: short stacking energy: -84.081 Base-Backbone interact. energy: 0.226 local terms energy: -91.328350 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -21.181 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: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -181.962058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.962058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.033255 (E_RNA) where: Base-Base interactions energy: -96.753 where: short stacking energy: -62.461 Base-Backbone interact. energy: 1.602 local terms energy: -86.881551 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 0.071 (S_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: 217 Temperature: 1.250000 Total energy: -166.494868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.494868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.784969 (E_RNA) where: Base-Base interactions energy: -90.963 where: short stacking energy: -49.753 Base-Backbone interact. energy: 0.434 local terms energy: -76.256366 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -145.858191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.858191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.858191 (E_RNA) where: Base-Base interactions energy: -84.148 where: short stacking energy: -43.693 Base-Backbone interact. energy: -0.141 local terms energy: -61.569258 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -9.466 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: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -146.495704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.495704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.495704 (E_RNA) where: Base-Base interactions energy: -80.640 where: short stacking energy: -43.362 Base-Backbone interact. energy: -0.370 local terms energy: -65.486013 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -3.648 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -320.471936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.471936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.479117 (E_RNA) where: Base-Base interactions energy: -222.435 where: short stacking energy: -80.524 Base-Backbone interact. energy: -0.562 local terms energy: -97.481193 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -322.558326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.558326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.763460 (E_RNA) where: Base-Base interactions energy: -220.424 where: short stacking energy: -88.304 Base-Backbone interact. energy: 0.023 local terms energy: -102.362367 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.205 (S_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: 218 Temperature: 1.000000 Total energy: -286.638270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.638270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.676088 (E_RNA) where: Base-Base interactions energy: -197.178 where: short stacking energy: -85.795 Base-Backbone interact. energy: 0.167 local terms energy: -89.664949 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -285.093988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.093988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.270258 (E_RNA) where: Base-Base interactions energy: -205.696 where: short stacking energy: -70.262 Base-Backbone interact. energy: -0.875 local terms energy: -78.698670 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -284.884102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.884102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.998116 (E_RNA) where: Base-Base interactions energy: -185.700 where: short stacking energy: -83.147 Base-Backbone interact. energy: 0.451 local terms energy: -99.749079 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -266.956235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.956235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.956235 (E_RNA) where: Base-Base interactions energy: -174.198 where: short stacking energy: -66.902 Base-Backbone interact. energy: -0.467 local terms energy: -92.291822 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -21.009 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -190.874182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.874182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.930114 (E_RNA) where: Base-Base interactions energy: -107.522 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.087 local terms energy: -83.321857 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.056 (S_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: 218 Temperature: 1.250000 Total energy: -171.615458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.615458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.615614 (E_RNA) where: Base-Base interactions energy: -94.573 where: short stacking energy: -57.348 Base-Backbone interact. energy: -0.875 local terms energy: -76.168391 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -12.481 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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -146.764745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.764745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.764745 (E_RNA) where: Base-Base interactions energy: -85.938 where: short stacking energy: -50.958 Base-Backbone interact. energy: -0.130 local terms energy: -60.696385 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -8.353 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: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -146.340002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.340002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.363129 (E_RNA) where: Base-Base interactions energy: -78.197 where: short stacking energy: -40.390 Base-Backbone interact. energy: -0.233 local terms energy: -67.932772 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -329.025528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.025528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.171176 (E_RNA) where: Base-Base interactions energy: -226.156 where: short stacking energy: -84.332 Base-Backbone interact. energy: 0.852 local terms energy: -103.867284 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.146 (S_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: 219 Temperature: 0.950000 Total energy: -298.051523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.051523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.064135 (E_RNA) where: Base-Base interactions energy: -195.490 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.559 local terms energy: -102.014973 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -318.744705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.744705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.744705 (E_RNA) where: Base-Base interactions energy: -215.349 where: short stacking energy: -82.320 Base-Backbone interact. energy: 1.471 local terms energy: -104.866650 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -24.323 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: 219 Temperature: 1.050000 Total energy: -266.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.651820 (E_RNA) where: Base-Base interactions energy: -171.564 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.316 local terms energy: -94.772115 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -271.960683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.960683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.983065 (E_RNA) where: Base-Base interactions energy: -177.898 where: short stacking energy: -60.509 Base-Backbone interact. energy: -0.313 local terms energy: -93.771346 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -273.979587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.979587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.201910 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -72.722 Base-Backbone interact. energy: -1.244 local terms energy: -95.576783 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -185.835252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.835252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.922570 (E_RNA) where: Base-Base interactions energy: -100.139 where: short stacking energy: -61.244 Base-Backbone interact. energy: -0.215 local terms energy: -85.568074 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.087 (S_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: 219 Temperature: 1.250000 Total energy: -179.694348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.694348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.720141 (E_RNA) where: Base-Base interactions energy: -103.683 where: short stacking energy: -51.264 Base-Backbone interact. energy: -0.547 local terms energy: -75.490127 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -156.394318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.394318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.600537 (E_RNA) where: Base-Base interactions energy: -83.500 where: short stacking energy: -46.133 Base-Backbone interact. energy: 1.212 local terms energy: -74.312482 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -158.808771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.808771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.033316 (E_RNA) where: Base-Base interactions energy: -91.163 where: short stacking energy: -54.461 Base-Backbone interact. energy: -0.106 local terms energy: -67.763559 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -304.656600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.656600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.753328 (E_RNA) where: Base-Base interactions energy: -209.238 where: short stacking energy: -91.572 Base-Backbone interact. energy: 0.154 local terms energy: -95.669989 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -325.455669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.455669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.838736 (E_RNA) where: Base-Base interactions energy: -220.034 where: short stacking energy: -86.237 Base-Backbone interact. energy: -0.746 local terms energy: -105.058961 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -306.971457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.971457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.971457 (E_RNA) where: Base-Base interactions energy: -204.784 where: short stacking energy: -80.165 Base-Backbone interact. energy: 0.064 local terms energy: -102.251389 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -23.899 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: 220 Temperature: 1.050000 Total energy: -281.725816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.725816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.747662 (E_RNA) where: Base-Base interactions energy: -175.729 where: short stacking energy: -67.845 Base-Backbone interact. energy: -1.244 local terms energy: -104.774661 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -271.901855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.901855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.959357 (E_RNA) where: Base-Base interactions energy: -188.233 where: short stacking energy: -66.069 Base-Backbone interact. energy: -0.979 local terms energy: -82.747864 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -278.404213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.404213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.540711 (E_RNA) where: Base-Base interactions energy: -194.320 where: short stacking energy: -76.191 Base-Backbone interact. energy: -0.867 local terms energy: -83.354258 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.136 (S_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: 220 Temperature: 1.200000 Total energy: -162.985180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.985180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.284978 (E_RNA) where: Base-Base interactions energy: -86.208 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.251 local terms energy: -76.825884 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -161.258701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.258701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.356888 (E_RNA) where: Base-Base interactions energy: -91.437 where: short stacking energy: -43.216 Base-Backbone interact. energy: -0.184 local terms energy: -69.736038 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -159.806184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.806184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.806184 (E_RNA) where: Base-Base interactions energy: -85.335 where: short stacking energy: -46.770 Base-Backbone interact. energy: -0.330 local terms energy: -74.140568 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -4.834 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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -171.076475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.076475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.163203 (E_RNA) where: Base-Base interactions energy: -94.431 where: short stacking energy: -52.777 Base-Backbone interact. energy: -0.318 local terms energy: -76.414613 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -303.929823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.929823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.966469 (E_RNA) where: Base-Base interactions energy: -198.170 where: short stacking energy: -91.663 Base-Backbone interact. energy: 0.480 local terms energy: -106.276194 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -326.357505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.357505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.357813 (E_RNA) where: Base-Base interactions energy: -227.356 where: short stacking energy: -78.381 Base-Backbone interact. energy: -0.653 local terms energy: -98.348449 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -301.013850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.013850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.054571 (E_RNA) where: Base-Base interactions energy: -208.385 where: short stacking energy: -85.782 Base-Backbone interact. energy: -0.240 local terms energy: -92.429203 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -290.446198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.446198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.462628 (E_RNA) where: Base-Base interactions energy: -191.631 where: short stacking energy: -72.205 Base-Backbone interact. energy: -2.128 local terms energy: -96.703610 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -266.431534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.431534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.042641 (E_RNA) where: Base-Base interactions energy: -182.648 where: short stacking energy: -81.670 Base-Backbone interact. energy: 5.461 local terms energy: -90.855758 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -277.212741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.212741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.914339 (E_RNA) where: Base-Base interactions energy: -185.070 where: short stacking energy: -68.675 Base-Backbone interact. energy: 0.988 local terms energy: -93.832379 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -181.041148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.041148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.235376 (E_RNA) where: Base-Base interactions energy: -99.706 where: short stacking energy: -57.184 Base-Backbone interact. energy: -0.741 local terms energy: -80.788217 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.194 (S_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: 221 Temperature: 1.250000 Total energy: -173.756529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.756529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.770859 (E_RNA) where: Base-Base interactions energy: -98.921 where: short stacking energy: -41.347 Base-Backbone interact. energy: 0.685 local terms energy: -75.534791 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -161.576934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.576934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.042285 (E_RNA) where: Base-Base interactions energy: -90.088 where: short stacking energy: -54.166 Base-Backbone interact. energy: -0.071 local terms energy: -71.882804 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -161.077824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.077824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.115950 (E_RNA) where: Base-Base interactions energy: -93.360 where: short stacking energy: -49.546 Base-Backbone interact. energy: -0.011 local terms energy: -67.745346 where: bonds (distance) C4'-P energy: -10.089 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -330.970539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.970539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.154784 (E_RNA) where: Base-Base interactions energy: -233.090 where: short stacking energy: -88.356 Base-Backbone interact. energy: -0.596 local terms energy: -97.468743 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.184 (S_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: 222 Temperature: 0.950000 Total energy: -300.913105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.913105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.239465 (E_RNA) where: Base-Base interactions energy: -197.250 where: short stacking energy: -89.746 Base-Backbone interact. energy: -0.190 local terms energy: -103.799527 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.326 (S_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: -294.713470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.713470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.811342 (E_RNA) where: Base-Base interactions energy: -199.725 where: short stacking energy: -93.962 Base-Backbone interact. energy: 0.106 local terms energy: -95.192787 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.098 (S_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: 222 Temperature: 1.050000 Total energy: -283.428900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.428900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.541997 (E_RNA) where: Base-Base interactions energy: -184.503 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.500 local terms energy: -98.539615 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. 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: -268.195437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.195437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.280305 (E_RNA) where: Base-Base interactions energy: -175.631 where: short stacking energy: -84.865 Base-Backbone interact. energy: -0.929 local terms energy: -91.720179 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -258.464677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.464677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.591881 (E_RNA) where: Base-Base interactions energy: -168.077 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.216 local terms energy: -90.299045 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -175.145698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.145698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.145698 (E_RNA) where: Base-Base interactions energy: -97.513 where: short stacking energy: -55.036 Base-Backbone interact. energy: 0.168 local terms energy: -77.800245 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -2.937 tors. eta vs tors. theta energy: -10.078 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -169.051695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.051695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.051695 (E_RNA) where: Base-Base interactions energy: -94.014 where: short stacking energy: -54.436 Base-Backbone interact. energy: -0.203 local terms energy: -74.834910 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -9.067 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -157.905239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.905239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.946979 (E_RNA) where: Base-Base interactions energy: -90.812 where: short stacking energy: -49.381 Base-Backbone interact. energy: -0.714 local terms energy: -66.420395 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -145.691632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.691632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.101238 (E_RNA) where: Base-Base interactions energy: -82.261 where: short stacking energy: -51.377 Base-Backbone interact. energy: -0.661 local terms energy: -63.178458 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -324.743162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.743162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.756546 (E_RNA) where: Base-Base interactions energy: -233.176 where: short stacking energy: -77.804 Base-Backbone interact. energy: -0.547 local terms energy: -91.033728 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.013 (S_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: 223 Temperature: 0.950000 Total energy: -307.486340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.486340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.494355 (E_RNA) where: Base-Base interactions energy: -210.328 where: short stacking energy: -87.328 Base-Backbone interact. energy: -0.435 local terms energy: -96.731886 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.008 (S_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: 223 Temperature: 1.000000 Total energy: -297.732643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.732643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.783767 (E_RNA) where: Base-Base interactions energy: -195.686 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.575 local terms energy: -101.523189 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. 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: -286.355223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.355223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.399003 (E_RNA) where: Base-Base interactions energy: -183.591 where: short stacking energy: -84.643 Base-Backbone interact. energy: -0.808 local terms energy: -101.999792 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.044 (S_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: 223 Temperature: 1.100000 Total energy: -269.665519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.665519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.731314 (E_RNA) where: Base-Base interactions energy: -176.280 where: short stacking energy: -75.666 Base-Backbone interact. energy: -0.177 local terms energy: -93.273602 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -276.136212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.136212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.443529 (E_RNA) where: Base-Base interactions energy: -189.514 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.648 local terms energy: -86.282313 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. 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: -169.764731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.764731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.764731 (E_RNA) where: Base-Base interactions energy: -98.115 where: short stacking energy: -57.391 Base-Backbone interact. energy: -0.098 local terms energy: -71.551456 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -6.304 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -153.600840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.600840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.614227 (E_RNA) where: Base-Base interactions energy: -83.278 where: short stacking energy: -46.602 Base-Backbone interact. energy: 0.313 local terms energy: -70.648933 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.013 (S_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: 223 Temperature: 1.300000 Total energy: -164.911533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.911533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.944862 (E_RNA) where: Base-Base interactions energy: -95.355 where: short stacking energy: -45.136 Base-Backbone interact. energy: -0.033 local terms energy: -69.557006 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -153.271269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.271269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.305549 (E_RNA) where: Base-Base interactions energy: -89.040 where: short stacking energy: -51.922 Base-Backbone interact. energy: -0.263 local terms energy: -64.002535 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -9.540 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.034 (S_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: 224 Temperature: 0.900000 Total energy: -300.396942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.396942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.441155 (E_RNA) where: Base-Base interactions energy: -196.648 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.554 local terms energy: -103.239135 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -322.364767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.364767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.364767 (E_RNA) where: Base-Base interactions energy: -225.541 where: short stacking energy: -82.571 Base-Backbone interact. energy: 0.035 local terms energy: -96.858863 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -21.289 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: 224 Temperature: 1.000000 Total energy: -297.508169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.508169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.528129 (E_RNA) where: Base-Base interactions energy: -201.961 where: short stacking energy: -89.961 Base-Backbone interact. energy: -0.261 local terms energy: -95.305613 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. 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: -271.215052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.215052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.251557 (E_RNA) where: Base-Base interactions energy: -179.220 where: short stacking energy: -77.544 Base-Backbone interact. energy: -1.195 local terms energy: -90.836432 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -272.141467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.141467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.210014 (E_RNA) where: Base-Base interactions energy: -183.407 where: short stacking energy: -76.641 Base-Backbone interact. energy: -0.208 local terms energy: -88.594874 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.069 (S_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: 224 Temperature: 1.150000 Total energy: -261.297118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.297118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.321335 (E_RNA) where: Base-Base interactions energy: -176.834 where: short stacking energy: -73.932 Base-Backbone interact. energy: -0.368 local terms energy: -84.119363 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -183.341942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.341942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.748312 (E_RNA) where: Base-Base interactions energy: -103.780 where: short stacking energy: -68.628 Base-Backbone interact. energy: -0.205 local terms energy: -79.763719 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -183.851117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.851117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.084284 (E_RNA) where: Base-Base interactions energy: -115.782 where: short stacking energy: -50.042 Base-Backbone interact. energy: 0.719 local terms energy: -69.021510 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.233 (S_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: 224 Temperature: 1.300000 Total energy: -162.637789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.637789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.639333 (E_RNA) where: Base-Base interactions energy: -91.431 where: short stacking energy: -43.462 Base-Backbone interact. energy: 0.272 local terms energy: -71.479903 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -150.062550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.062550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.382802 (E_RNA) where: Base-Base interactions energy: -84.799 where: short stacking energy: -52.261 Base-Backbone interact. energy: -0.111 local terms energy: -65.472841 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.320 (S_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: 225 Temperature: 0.900000 Total energy: -290.191239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.191239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.212062 (E_RNA) where: Base-Base interactions energy: -198.652 where: short stacking energy: -82.225 Base-Backbone interact. energy: -0.386 local terms energy: -91.173739 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -333.207990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.207990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.208519 (E_RNA) where: Base-Base interactions energy: -228.515 where: short stacking energy: -88.679 Base-Backbone interact. energy: 0.247 local terms energy: -104.939857 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.001 (S_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: 225 Temperature: 1.000000 Total energy: -298.387782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.387782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.387782 (E_RNA) where: Base-Base interactions energy: -202.896 where: short stacking energy: -83.042 Base-Backbone interact. energy: 0.465 local terms energy: -95.956688 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -26.858 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: 225 Temperature: 1.050000 Total energy: -288.872350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.872350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.911977 (E_RNA) where: Base-Base interactions energy: -183.688 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.178 local terms energy: -105.046761 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -280.053951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.053951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.347827 (E_RNA) where: Base-Base interactions energy: -189.190 where: short stacking energy: -81.622 Base-Backbone interact. energy: -0.291 local terms energy: -90.866985 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.294 (S_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: 225 Temperature: 1.150000 Total energy: -261.117668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.117668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.117668 (E_RNA) where: Base-Base interactions energy: -183.958 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.343 local terms energy: -76.817502 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -18.739 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: 225 Temperature: 1.200000 Total energy: -177.186162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.186162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.278397 (E_RNA) where: Base-Base interactions energy: -97.142 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.886 local terms energy: -79.249884 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 0.092 (S_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: 225 Temperature: 1.250000 Total energy: -176.278408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.278408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.452469 (E_RNA) where: Base-Base interactions energy: -103.825 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.074 local terms energy: -72.553742 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -145.815432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.815432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.025825 (E_RNA) where: Base-Base interactions energy: -82.414 where: short stacking energy: -36.490 Base-Backbone interact. energy: -0.635 local terms energy: -62.976866 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -152.386303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.386303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.867459 (E_RNA) where: Base-Base interactions energy: -89.627 where: short stacking energy: -47.267 Base-Backbone interact. energy: 1.288 local terms energy: -64.527874 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -326.932083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.932083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.969468 (E_RNA) where: Base-Base interactions energy: -235.150 where: short stacking energy: -83.406 Base-Backbone interact. energy: 0.656 local terms energy: -92.475322 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.037 (S_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: 226 Temperature: 0.950000 Total energy: -297.837017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.837017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.860324 (E_RNA) where: Base-Base interactions energy: -205.749 where: short stacking energy: -84.457 Base-Backbone interact. energy: -0.372 local terms energy: -91.739212 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -285.046680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.046680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.048235 (E_RNA) where: Base-Base interactions energy: -191.608 where: short stacking energy: -86.566 Base-Backbone interact. energy: -0.206 local terms energy: -93.234454 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -285.143467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.143467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.216178 (E_RNA) where: Base-Base interactions energy: -191.791 where: short stacking energy: -69.996 Base-Backbone interact. energy: -0.460 local terms energy: -92.964825 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.073 (S_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: 226 Temperature: 1.100000 Total energy: -257.618458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.618458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.620964 (E_RNA) where: Base-Base interactions energy: -166.233 where: short stacking energy: -65.470 Base-Backbone interact. energy: -0.327 local terms energy: -91.060421 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.003 (S_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: 226 Temperature: 1.150000 Total energy: -247.834510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.834510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.862073 (E_RNA) where: Base-Base interactions energy: -165.467 where: short stacking energy: -67.908 Base-Backbone interact. energy: 1.945 local terms energy: -84.339949 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -174.517031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.517031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.867891 (E_RNA) where: Base-Base interactions energy: -104.175 where: short stacking energy: -52.371 Base-Backbone interact. energy: -0.101 local terms energy: -70.592004 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.351 (S_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: 226 Temperature: 1.250000 Total energy: -164.546440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.546440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.758817 (E_RNA) where: Base-Base interactions energy: -87.942 where: short stacking energy: -52.764 Base-Backbone interact. energy: 2.492 local terms energy: -79.308757 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -155.702090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.702090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.722455 (E_RNA) where: Base-Base interactions energy: -91.820 where: short stacking energy: -43.379 Base-Backbone interact. energy: -1.146 local terms energy: -62.756354 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -135.416154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.416154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.835324 (E_RNA) where: Base-Base interactions energy: -67.976 where: short stacking energy: -34.207 Base-Backbone interact. energy: -0.621 local terms energy: -67.238089 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -322.819995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.819995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.849720 (E_RNA) where: Base-Base interactions energy: -227.325 where: short stacking energy: -88.945 Base-Backbone interact. energy: 0.012 local terms energy: -95.536877 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.030 (S_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: 227 Temperature: 0.950000 Total energy: -304.120901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.120901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.124708 (E_RNA) where: Base-Base interactions energy: -201.607 where: short stacking energy: -89.193 Base-Backbone interact. energy: -0.488 local terms energy: -102.029888 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -291.051025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.051025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.054407 (E_RNA) where: Base-Base interactions energy: -194.410 where: short stacking energy: -74.699 Base-Backbone interact. energy: -0.645 local terms energy: -95.999001 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.003 (S_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: 227 Temperature: 1.050000 Total energy: -298.491225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.491225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.521863 (E_RNA) where: Base-Base interactions energy: -219.334 where: short stacking energy: -77.707 Base-Backbone interact. energy: -1.128 local terms energy: -78.060423 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.031 (S_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: 227 Temperature: 1.100000 Total energy: -263.603154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.603154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.723642 (E_RNA) where: Base-Base interactions energy: -173.578 where: short stacking energy: -57.726 Base-Backbone interact. energy: 1.656 local terms energy: -91.801516 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -168.993569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.993569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.088791 (E_RNA) where: Base-Base interactions energy: -88.729 where: short stacking energy: -45.370 Base-Backbone interact. energy: -0.136 local terms energy: -80.223240 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.095 (S_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: 227 Temperature: 1.200000 Total energy: -197.197358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.197358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.231884 (E_RNA) where: Base-Base interactions energy: -125.336 where: short stacking energy: -47.537 Base-Backbone interact. energy: 1.325 local terms energy: -73.221279 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -179.164775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.164775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.277009 (E_RNA) where: Base-Base interactions energy: -110.635 where: short stacking energy: -37.405 Base-Backbone interact. energy: -0.312 local terms energy: -68.330642 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.112 (S_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: 227 Temperature: 1.300000 Total energy: -161.628714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.628714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.685495 (E_RNA) where: Base-Base interactions energy: -81.313 where: short stacking energy: -41.538 Base-Backbone interact. energy: 1.433 local terms energy: -81.805776 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -143.646146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.646146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.152600 (E_RNA) where: Base-Base interactions energy: -74.404 where: short stacking energy: -44.124 Base-Backbone interact. energy: -0.396 local terms energy: -70.352782 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -333.455106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.455106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.455106 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -84.185 Base-Backbone interact. energy: -1.081 local terms energy: -100.846393 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -23.751 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -292.430173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.430173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.446620 (E_RNA) where: Base-Base interactions energy: -192.918 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.400 local terms energy: -99.128489 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.016 (S_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: 228 Temperature: 1.000000 Total energy: -302.015108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.015108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.072601 (E_RNA) where: Base-Base interactions energy: -202.016 where: short stacking energy: -76.995 Base-Backbone interact. energy: -0.437 local terms energy: -99.619728 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -289.062746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.062746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.293391 (E_RNA) where: Base-Base interactions energy: -198.730 where: short stacking energy: -75.560 Base-Backbone interact. energy: -1.974 local terms energy: -88.589709 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.231 (S_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: 228 Temperature: 1.100000 Total energy: -281.270069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.270069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.270069 (E_RNA) where: Base-Base interactions energy: -190.729 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.065 local terms energy: -90.476168 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -21.303 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -162.148700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.148700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.376807 (E_RNA) where: Base-Base interactions energy: -87.978 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.119 local terms energy: -74.278836 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.228 (S_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: 228 Temperature: 1.200000 Total energy: -223.745424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.745424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.759381 (E_RNA) where: Base-Base interactions energy: -141.791 where: short stacking energy: -60.739 Base-Backbone interact. energy: -1.527 local terms energy: -80.441930 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -161.426619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.426619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.494549 (E_RNA) where: Base-Base interactions energy: -96.439 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.164 local terms energy: -64.892145 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -10.234 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -166.558655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.558655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.685430 (E_RNA) where: Base-Base interactions energy: -92.358 where: short stacking energy: -51.690 Base-Backbone interact. energy: -0.484 local terms energy: -73.843483 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.127 (S_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: 228 Temperature: 1.350000 Total energy: -147.225266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.225266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.482617 (E_RNA) where: Base-Base interactions energy: -79.165 where: short stacking energy: -29.460 Base-Backbone interact. energy: 1.424 local terms energy: -69.741226 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -321.109104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.109104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.265450 (E_RNA) where: Base-Base interactions energy: -219.219 where: short stacking energy: -79.844 Base-Backbone interact. energy: 0.171 local terms energy: -102.217143 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -317.712589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.712589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.715173 (E_RNA) where: Base-Base interactions energy: -212.104 where: short stacking energy: -85.140 Base-Backbone interact. energy: -0.909 local terms energy: -104.702570 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.003 (S_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: 229 Temperature: 1.000000 Total energy: -303.370814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.370814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.537928 (E_RNA) where: Base-Base interactions energy: -211.622 where: short stacking energy: -83.173 Base-Backbone interact. energy: -0.055 local terms energy: -91.860049 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 0.167 (S_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: 229 Temperature: 1.050000 Total energy: -297.270502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.270502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.575933 (E_RNA) where: Base-Base interactions energy: -194.197 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.465 local terms energy: -102.913393 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -279.058564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.058564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.078104 (E_RNA) where: Base-Base interactions energy: -186.744 where: short stacking energy: -78.653 Base-Backbone interact. energy: -1.158 local terms energy: -91.176818 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -248.990234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.990234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.022477 (E_RNA) where: Base-Base interactions energy: -162.934 where: short stacking energy: -76.258 Base-Backbone interact. energy: -0.064 local terms energy: -86.025216 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -174.452676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.452676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.495577 (E_RNA) where: Base-Base interactions energy: -92.799 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.010 local terms energy: -81.686451 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.043 (S_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: 229 Temperature: 1.250000 Total energy: -173.186151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.186151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.333421 (E_RNA) where: Base-Base interactions energy: -97.498 where: short stacking energy: -49.844 Base-Backbone interact. energy: -0.172 local terms energy: -75.663471 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -176.998053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.998053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.027907 (E_RNA) where: Base-Base interactions energy: -113.447 where: short stacking energy: -49.566 Base-Backbone interact. energy: -0.431 local terms energy: -63.150168 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -3.443 tors. eta vs tors. theta energy: -8.699 Dist. restrs. and SS energy: 0.030 (S_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: 229 Temperature: 1.350000 Total energy: -142.753244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.753244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.199092 (E_RNA) where: Base-Base interactions energy: -82.830 where: short stacking energy: -42.053 Base-Backbone interact. energy: -0.549 local terms energy: -59.819582 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -318.207088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.207088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.207088 (E_RNA) where: Base-Base interactions energy: -211.588 where: short stacking energy: -83.062 Base-Backbone interact. energy: -0.816 local terms energy: -105.803174 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -26.596 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: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -313.272938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.272938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.272938 (E_RNA) where: Base-Base interactions energy: -218.611 where: short stacking energy: -71.237 Base-Backbone interact. energy: -1.183 local terms energy: -93.479288 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -18.813 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: 230 Temperature: 1.000000 Total energy: -303.849435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.849435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.854097 (E_RNA) where: Base-Base interactions energy: -208.415 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.572 local terms energy: -94.867410 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.005 (S_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: 230 Temperature: 1.050000 Total energy: -276.558503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.558503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.558503 (E_RNA) where: Base-Base interactions energy: -176.420 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.260 local terms energy: -99.878337 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -269.712608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.712608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.722909 (E_RNA) where: Base-Base interactions energy: -174.257 where: short stacking energy: -85.741 Base-Backbone interact. energy: -0.345 local terms energy: -95.121205 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.010 (S_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: 230 Temperature: 1.150000 Total energy: -262.249501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.249501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.283562 (E_RNA) where: Base-Base interactions energy: -177.226 where: short stacking energy: -74.503 Base-Backbone interact. energy: -1.373 local terms energy: -83.684579 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.034 (S_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: 230 Temperature: 1.200000 Total energy: -183.545681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.545681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.545681 (E_RNA) where: Base-Base interactions energy: -113.819 where: short stacking energy: -67.375 Base-Backbone interact. energy: -0.035 local terms energy: -69.691348 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -2.815 tors. eta vs tors. theta energy: -17.880 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: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -190.240524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.240524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.319015 (E_RNA) where: Base-Base interactions energy: -114.363 where: short stacking energy: -58.608 Base-Backbone interact. energy: -0.124 local terms energy: -75.831640 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -160.953844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.953844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.953844 (E_RNA) where: Base-Base interactions energy: -96.455 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.352 local terms energy: -64.145997 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -10.624 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -153.686833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.686833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.686833 (E_RNA) where: Base-Base interactions energy: -95.013 where: short stacking energy: -38.595 Base-Backbone interact. energy: 0.652 local terms energy: -59.325241 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -3.770 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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -320.770031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.770031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.772997 (E_RNA) where: Base-Base interactions energy: -215.967 where: short stacking energy: -84.515 Base-Backbone interact. energy: -0.788 local terms energy: -104.018571 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -316.586687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.586687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.843867 (E_RNA) where: Base-Base interactions energy: -221.640 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.728 local terms energy: -94.476255 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.257 (S_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: 231 Temperature: 1.000000 Total energy: -300.509281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.509281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.558840 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.220 local terms energy: -96.206727 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -270.016711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.016711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.016711 (E_RNA) where: Base-Base interactions energy: -174.074 where: short stacking energy: -79.279 Base-Backbone interact. energy: -1.064 local terms energy: -94.878937 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -21.828 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: 231 Temperature: 1.100000 Total energy: -260.064966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.064966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.064966 (E_RNA) where: Base-Base interactions energy: -167.209 where: short stacking energy: -74.560 Base-Backbone interact. energy: -1.601 local terms energy: -91.255572 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -15.728 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: 231 Temperature: 1.150000 Total energy: -262.917168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.917168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.923204 (E_RNA) where: Base-Base interactions energy: -180.814 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.511 local terms energy: -81.598091 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.006 (S_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: 231 Temperature: 1.200000 Total energy: -179.776966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.776966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.785820 (E_RNA) where: Base-Base interactions energy: -99.960 where: short stacking energy: -57.361 Base-Backbone interact. energy: 0.385 local terms energy: -80.211283 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -156.638898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.638898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.725318 (E_RNA) where: Base-Base interactions energy: -94.069 where: short stacking energy: -55.228 Base-Backbone interact. energy: -0.954 local terms energy: -61.701841 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -1.306 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. 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: -182.074879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.074879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.212530 (E_RNA) where: Base-Base interactions energy: -114.011 where: short stacking energy: -54.892 Base-Backbone interact. energy: 0.124 local terms energy: -68.325532 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.138 (S_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: 231 Temperature: 1.350000 Total energy: -142.049015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.049015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.510386 (E_RNA) where: Base-Base interactions energy: -80.496 where: short stacking energy: -31.106 Base-Backbone interact. energy: -1.175 local terms energy: -60.839413 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: 3.094 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -327.932228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.932228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.209588 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -80.364 Base-Backbone interact. energy: 0.969 local terms energy: -101.953725 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.277 (S_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: 232 Temperature: 0.950000 Total energy: -312.890227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.890227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.987224 (E_RNA) where: Base-Base interactions energy: -203.773 where: short stacking energy: -87.743 Base-Backbone interact. energy: -1.486 local terms energy: -107.727889 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.097 (S_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: 232 Temperature: 1.000000 Total energy: -298.956005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.956005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.971627 (E_RNA) where: Base-Base interactions energy: -196.769 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.271 local terms energy: -101.931859 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -277.588240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.588240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.616601 (E_RNA) where: Base-Base interactions energy: -179.417 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.223 local terms energy: -97.976696 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -262.398390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.398390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.456795 (E_RNA) where: Base-Base interactions energy: -168.401 where: short stacking energy: -75.447 Base-Backbone interact. energy: -0.384 local terms energy: -93.671961 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.058 (S_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: 232 Temperature: 1.150000 Total energy: -247.883576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.883576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.106675 (E_RNA) where: Base-Base interactions energy: -161.461 where: short stacking energy: -66.172 Base-Backbone interact. energy: 1.069 local terms energy: -87.714816 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.223 (S_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: 232 Temperature: 1.200000 Total energy: -173.470643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.470643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.584111 (E_RNA) where: Base-Base interactions energy: -109.889 where: short stacking energy: -48.970 Base-Backbone interact. energy: -0.197 local terms energy: -63.498477 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: 0.168 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -168.438024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.438024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.514048 (E_RNA) where: Base-Base interactions energy: -100.632 where: short stacking energy: -52.681 Base-Backbone interact. energy: 0.066 local terms energy: -67.947732 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.076 (S_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: 232 Temperature: 1.300000 Total energy: -172.931508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.931508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.931508 (E_RNA) where: Base-Base interactions energy: -100.434 where: short stacking energy: -48.668 Base-Backbone interact. energy: 0.577 local terms energy: -73.074250 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -7.360 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -152.001500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.001500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.175861 (E_RNA) where: Base-Base interactions energy: -74.553 where: short stacking energy: -31.279 Base-Backbone interact. energy: 0.030 local terms energy: -77.652656 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -330.675210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.675210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.685128 (E_RNA) where: Base-Base interactions energy: -235.786 where: short stacking energy: -90.419 Base-Backbone interact. energy: 1.504 local terms energy: -96.402995 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.010 (S_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: 233 Temperature: 0.950000 Total energy: -309.384616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.384616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.456997 (E_RNA) where: Base-Base interactions energy: -210.057 where: short stacking energy: -86.468 Base-Backbone interact. energy: -1.903 local terms energy: -97.497311 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.072 (S_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: -290.965728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.965728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.982733 (E_RNA) where: Base-Base interactions energy: -198.493 where: short stacking energy: -85.937 Base-Backbone interact. energy: -0.574 local terms energy: -91.915968 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -276.682860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.682860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.760136 (E_RNA) where: Base-Base interactions energy: -181.446 where: short stacking energy: -86.942 Base-Backbone interact. energy: -0.084 local terms energy: -95.229991 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -245.010576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.010576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.109353 (E_RNA) where: Base-Base interactions energy: -159.800 where: short stacking energy: -64.862 Base-Backbone interact. energy: -0.283 local terms energy: -85.026363 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.099 (S_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: -276.299977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.299977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.318711 (E_RNA) where: Base-Base interactions energy: -188.103 where: short stacking energy: -78.358 Base-Backbone interact. energy: -0.428 local terms energy: -87.787738 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.019 (S_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: 233 Temperature: 1.200000 Total energy: -178.264744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.264744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.361571 (E_RNA) where: Base-Base interactions energy: -111.012 where: short stacking energy: -51.267 Base-Backbone interact. energy: 1.998 local terms energy: -69.347995 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.097 (S_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: 233 Temperature: 1.250000 Total energy: -159.273644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.273644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.273644 (E_RNA) where: Base-Base interactions energy: -92.385 where: short stacking energy: -51.924 Base-Backbone interact. energy: -0.873 local terms energy: -66.015660 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: 0.300 tors. eta vs tors. theta energy: -7.305 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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -166.935821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.935821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.056473 (E_RNA) where: Base-Base interactions energy: -88.388 where: short stacking energy: -47.222 Base-Backbone interact. energy: 0.493 local terms energy: -79.161308 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.121 (S_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: -149.191565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.191565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.191565 (E_RNA) where: Base-Base interactions energy: -93.264 where: short stacking energy: -36.210 Base-Backbone interact. energy: 0.893 local terms energy: -56.819748 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: 1.486 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -308.037251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.037251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.049851 (E_RNA) where: Base-Base interactions energy: -209.532 where: short stacking energy: -82.829 Base-Backbone interact. energy: -1.367 local terms energy: -97.149976 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -319.874224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.874224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.874224 (E_RNA) where: Base-Base interactions energy: -228.256 where: short stacking energy: -82.861 Base-Backbone interact. energy: -0.954 local terms energy: -90.663510 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -18.188 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: 234 Temperature: 1.000000 Total energy: -282.993878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.993878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.025014 (E_RNA) where: Base-Base interactions energy: -180.244 where: short stacking energy: -74.427 Base-Backbone interact. energy: -0.549 local terms energy: -102.232868 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -281.311307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.311307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.352025 (E_RNA) where: Base-Base interactions energy: -188.654 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.269 local terms energy: -92.428380 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.041 (S_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: 234 Temperature: 1.100000 Total energy: -274.587574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.587574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.587574 (E_RNA) where: Base-Base interactions energy: -175.624 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.093 local terms energy: -98.869587 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -21.245 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: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -260.621077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.621077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.690440 (E_RNA) where: Base-Base interactions energy: -175.378 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.148 local terms energy: -85.164370 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.069 (S_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: 234 Temperature: 1.200000 Total energy: -170.335873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.335873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.335873 (E_RNA) where: Base-Base interactions energy: -98.067 where: short stacking energy: -55.109 Base-Backbone interact. energy: -0.262 local terms energy: -72.007669 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -14.241 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -178.951564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.951564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.951564 (E_RNA) where: Base-Base interactions energy: -95.820 where: short stacking energy: -40.999 Base-Backbone interact. energy: 0.919 local terms energy: -84.050858 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -15.175 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: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -159.259113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.259113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.369249 (E_RNA) where: Base-Base interactions energy: -81.263 where: short stacking energy: -39.617 Base-Backbone interact. energy: -2.846 local terms energy: -75.260155 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -153.372262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.372262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.430074 (E_RNA) where: Base-Base interactions energy: -83.470 where: short stacking energy: -37.551 Base-Backbone interact. energy: -0.134 local terms energy: -69.826030 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -321.774340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.774340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.782505 (E_RNA) where: Base-Base interactions energy: -222.951 where: short stacking energy: -93.726 Base-Backbone interact. energy: -0.469 local terms energy: -98.362170 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -319.667522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.667522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.667522 (E_RNA) where: Base-Base interactions energy: -217.925 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.053 local terms energy: -101.689021 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -17.126 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: 235 Temperature: 1.000000 Total energy: -291.887971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.887971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.981104 (E_RNA) where: Base-Base interactions energy: -191.648 where: short stacking energy: -74.393 Base-Backbone interact. energy: -0.629 local terms energy: -99.704291 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.093 (S_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: 235 Temperature: 1.050000 Total energy: -291.262685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.262685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.262685 (E_RNA) where: Base-Base interactions energy: -196.314 where: short stacking energy: -82.969 Base-Backbone interact. energy: -0.904 local terms energy: -94.045010 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -265.291536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.291536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.291536 (E_RNA) where: Base-Base interactions energy: -177.181 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.104 local terms energy: -88.007218 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -24.384 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: 235 Temperature: 1.150000 Total energy: -251.490061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.490061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.517143 (E_RNA) where: Base-Base interactions energy: -170.729 where: short stacking energy: -55.309 Base-Backbone interact. energy: 1.701 local terms energy: -82.489211 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.027 (S_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: 235 Temperature: 1.200000 Total energy: -187.898568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.898568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.898568 (E_RNA) where: Base-Base interactions energy: -112.169 where: short stacking energy: -50.605 Base-Backbone interact. energy: 7.103 local terms energy: -82.832858 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -13.054 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -159.082225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.082225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.104555 (E_RNA) where: Base-Base interactions energy: -86.896 where: short stacking energy: -48.128 Base-Backbone interact. energy: 1.252 local terms energy: -73.460163 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -147.675149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.675149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.909599 (E_RNA) where: Base-Base interactions energy: -78.797 where: short stacking energy: -46.219 Base-Backbone interact. energy: 0.819 local terms energy: -69.931645 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -1.684 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -153.680086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.680086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.744631 (E_RNA) where: Base-Base interactions energy: -90.292 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.129 local terms energy: -63.323206 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -318.033557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.033557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.033557 (E_RNA) where: Base-Base interactions energy: -223.324 where: short stacking energy: -80.976 Base-Backbone interact. energy: -1.660 local terms energy: -93.049570 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -21.359 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: 236 Temperature: 0.950000 Total energy: -313.626439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.626439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.626439 (E_RNA) where: Base-Base interactions energy: -213.554 where: short stacking energy: -86.764 Base-Backbone interact. energy: 1.623 local terms energy: -101.695377 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -303.080160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.080160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.080160 (E_RNA) where: Base-Base interactions energy: -201.778 where: short stacking energy: -102.953 Base-Backbone interact. energy: -0.062 local terms energy: -101.240053 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -30.123 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: 236 Temperature: 1.050000 Total energy: -283.157831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.157831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.184786 (E_RNA) where: Base-Base interactions energy: -185.797 where: short stacking energy: -75.937 Base-Backbone interact. energy: -0.917 local terms energy: -96.470836 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -268.585888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.585888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.635150 (E_RNA) where: Base-Base interactions energy: -174.946 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.141 local terms energy: -93.548005 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -266.329498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.329498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.616404 (E_RNA) where: Base-Base interactions energy: -179.497 where: short stacking energy: -68.698 Base-Backbone interact. energy: -0.331 local terms energy: -86.788452 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.287 (S_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: 236 Temperature: 1.200000 Total energy: -174.742958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.742958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.772038 (E_RNA) where: Base-Base interactions energy: -95.685 where: short stacking energy: -60.143 Base-Backbone interact. energy: -0.122 local terms energy: -78.964786 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.029 (S_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: 236 Temperature: 1.250000 Total energy: -173.755189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.755189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.826921 (E_RNA) where: Base-Base interactions energy: -99.384 where: short stacking energy: -49.770 Base-Backbone interact. energy: -0.239 local terms energy: -74.203871 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -145.414289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.414289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.414985 (E_RNA) where: Base-Base interactions energy: -77.559 where: short stacking energy: -38.055 Base-Backbone interact. energy: -0.180 local terms energy: -67.675109 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.001 (S_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: -176.874703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.874703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.937993 (E_RNA) where: Base-Base interactions energy: -94.740 where: short stacking energy: -44.937 Base-Backbone interact. energy: -0.091 local terms energy: -82.107446 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -329.523436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.523436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.547643 (E_RNA) where: Base-Base interactions energy: -229.275 where: short stacking energy: -82.112 Base-Backbone interact. energy: -0.061 local terms energy: -100.211592 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -295.840999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.840999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.882187 (E_RNA) where: Base-Base interactions energy: -192.469 where: short stacking energy: -81.127 Base-Backbone interact. energy: -0.422 local terms energy: -102.990500 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.041 (S_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: 237 Temperature: 1.000000 Total energy: -304.587195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.587195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.688138 (E_RNA) where: Base-Base interactions energy: -206.670 where: short stacking energy: -84.266 Base-Backbone interact. energy: -0.699 local terms energy: -97.319465 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.101 (S_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: -277.806844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.806844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.806844 (E_RNA) where: Base-Base interactions energy: -188.015 where: short stacking energy: -78.707 Base-Backbone interact. energy: -0.546 local terms energy: -89.245835 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -254.722850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.722850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.732230 (E_RNA) where: Base-Base interactions energy: -163.019 where: short stacking energy: -81.026 Base-Backbone interact. energy: 1.712 local terms energy: -93.425647 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.009 (S_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: 237 Temperature: 1.150000 Total energy: -278.098038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.098038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.174308 (E_RNA) where: Base-Base interactions energy: -195.957 where: short stacking energy: -63.973 Base-Backbone interact. energy: 0.441 local terms energy: -82.657511 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.076 (S_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: 237 Temperature: 1.200000 Total energy: -171.804208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.804208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.804208 (E_RNA) where: Base-Base interactions energy: -93.358 where: short stacking energy: -48.268 Base-Backbone interact. energy: -0.606 local terms energy: -77.840633 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -6.930 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -169.950828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.950828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.343547 (E_RNA) where: Base-Base interactions energy: -95.622 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.284 local terms energy: -74.438030 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -174.517546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.517546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.638266 (E_RNA) where: Base-Base interactions energy: -109.339 where: short stacking energy: -52.209 Base-Backbone interact. energy: -0.285 local terms energy: -65.014352 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 0.121 (S_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: -154.836665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.836665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.947579 (E_RNA) where: Base-Base interactions energy: -85.384 where: short stacking energy: -40.755 Base-Backbone interact. energy: -0.928 local terms energy: -68.635389 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -318.234645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.234645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.234645 (E_RNA) where: Base-Base interactions energy: -221.454 where: short stacking energy: -80.950 Base-Backbone interact. energy: -0.850 local terms energy: -95.929902 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -307.780744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.780744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.812371 (E_RNA) where: Base-Base interactions energy: -202.522 where: short stacking energy: -89.807 Base-Backbone interact. energy: -0.652 local terms energy: -104.638984 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.032 (S_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: 238 Temperature: 1.000000 Total energy: -301.224504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.224504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.330133 (E_RNA) where: Base-Base interactions energy: -206.972 where: short stacking energy: -88.370 Base-Backbone interact. energy: -0.977 local terms energy: -93.380967 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.106 (S_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: -282.983932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.983932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.025226 (E_RNA) where: Base-Base interactions energy: -190.793 where: short stacking energy: -81.108 Base-Backbone interact. energy: -1.177 local terms energy: -91.055716 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -264.681376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.681376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.704420 (E_RNA) where: Base-Base interactions energy: -191.536 where: short stacking energy: -66.437 Base-Backbone interact. energy: -0.262 local terms energy: -72.906264 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -11.793 Dist. restrs. and SS energy: 0.023 (S_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: 238 Temperature: 1.150000 Total energy: -272.829325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.829325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.829325 (E_RNA) where: Base-Base interactions energy: -186.201 where: short stacking energy: -62.399 Base-Backbone interact. energy: -1.106 local terms energy: -85.522821 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -190.146648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.146648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.221648 (E_RNA) where: Base-Base interactions energy: -111.004 where: short stacking energy: -51.825 Base-Backbone interact. energy: -0.852 local terms energy: -78.365496 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -158.716465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.716465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.720407 (E_RNA) where: Base-Base interactions energy: -83.003 where: short stacking energy: -52.865 Base-Backbone interact. energy: -0.056 local terms energy: -76.661656 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. 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: -168.849248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.849248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.875986 (E_RNA) where: Base-Base interactions energy: -98.142 where: short stacking energy: -53.559 Base-Backbone interact. energy: -0.232 local terms energy: -70.502056 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -150.382303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.382303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.563994 (E_RNA) where: Base-Base interactions energy: -80.232 where: short stacking energy: -47.950 Base-Backbone interact. energy: -0.096 local terms energy: -70.236043 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -326.647465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.647465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.647465 (E_RNA) where: Base-Base interactions energy: -224.668 where: short stacking energy: -80.645 Base-Backbone interact. energy: -1.463 local terms energy: -100.516517 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -20.196 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: 239 Temperature: 0.950000 Total energy: -315.939632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.939632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.944438 (E_RNA) where: Base-Base interactions energy: -215.692 where: short stacking energy: -89.208 Base-Backbone interact. energy: -1.196 local terms energy: -99.056153 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -294.718844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.718844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.015715 (E_RNA) where: Base-Base interactions energy: -192.110 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.344 local terms energy: -102.561424 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.297 (S_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: -277.883967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.883967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.913296 (E_RNA) where: Base-Base interactions energy: -189.064 where: short stacking energy: -82.559 Base-Backbone interact. energy: -0.436 local terms energy: -88.413758 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -249.907040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.907040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.162200 (E_RNA) where: Base-Base interactions energy: -165.108 where: short stacking energy: -70.930 Base-Backbone interact. energy: -0.235 local terms energy: -84.819229 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.255 (S_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: 239 Temperature: 1.150000 Total energy: -271.637554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.637554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.643725 (E_RNA) where: Base-Base interactions energy: -189.800 where: short stacking energy: -64.852 Base-Backbone interact. energy: 4.552 local terms energy: -86.396190 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.006 (S_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: 239 Temperature: 1.200000 Total energy: -170.821462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.821462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.821462 (E_RNA) where: Base-Base interactions energy: -103.460 where: short stacking energy: -55.772 Base-Backbone interact. energy: -0.114 local terms energy: -67.247069 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -10.777 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -169.631290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.631290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.791841 (E_RNA) where: Base-Base interactions energy: -96.391 where: short stacking energy: -54.917 Base-Backbone interact. energy: -0.225 local terms energy: -73.175699 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -155.655341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.655341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.711977 (E_RNA) where: Base-Base interactions energy: -87.510 where: short stacking energy: -38.791 Base-Backbone interact. energy: -0.307 local terms energy: -67.895013 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -155.732616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.732616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.060487 (E_RNA) where: Base-Base interactions energy: -78.038 where: short stacking energy: -42.488 Base-Backbone interact. energy: -1.091 local terms energy: -76.931501 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -328.542597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.542597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.542597 (E_RNA) where: Base-Base interactions energy: -233.236 where: short stacking energy: -79.461 Base-Backbone interact. energy: -0.744 local terms energy: -94.562976 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -17.411 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: 240 Temperature: 0.950000 Total energy: -310.144055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.144055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.181261 (E_RNA) where: Base-Base interactions energy: -208.042 where: short stacking energy: -90.097 Base-Backbone interact. energy: -0.445 local terms energy: -101.693608 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.037 (S_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: 240 Temperature: 1.000000 Total energy: -289.930575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.930575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.949365 (E_RNA) where: Base-Base interactions energy: -192.607 where: short stacking energy: -83.870 Base-Backbone interact. energy: -0.279 local terms energy: -97.063854 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.019 (S_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: 240 Temperature: 1.050000 Total energy: -287.594478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.594478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.594478 (E_RNA) where: Base-Base interactions energy: -197.636 where: short stacking energy: -83.695 Base-Backbone interact. energy: -0.705 local terms energy: -89.253290 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -284.672644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.672644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.716271 (E_RNA) where: Base-Base interactions energy: -195.000 where: short stacking energy: -74.275 Base-Backbone interact. energy: -1.060 local terms energy: -88.656323 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: -252.074973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.074973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.382068 (E_RNA) where: Base-Base interactions energy: -167.678 where: short stacking energy: -81.904 Base-Backbone interact. energy: -0.210 local terms energy: -84.493881 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.307 (S_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: 240 Temperature: 1.200000 Total energy: -168.730704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.730704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.743897 (E_RNA) where: Base-Base interactions energy: -83.383 where: short stacking energy: -44.441 Base-Backbone interact. energy: -0.417 local terms energy: -84.943890 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -159.720133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.720133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.822952 (E_RNA) where: Base-Base interactions energy: -93.884 where: short stacking energy: -55.265 Base-Backbone interact. energy: 2.543 local terms energy: -68.482033 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -164.246533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.246533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716513 (E_RNA) where: Base-Base interactions energy: -95.065 where: short stacking energy: -52.747 Base-Backbone interact. energy: -0.423 local terms energy: -69.228148 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.470 (S_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: 240 Temperature: 1.350000 Total energy: -159.023358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.023358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.416400 (E_RNA) where: Base-Base interactions energy: -93.384 where: short stacking energy: -42.699 Base-Backbone interact. energy: 2.476 local terms energy: -68.508964 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -325.365233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.365233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.418122 (E_RNA) where: Base-Base interactions energy: -225.301 where: short stacking energy: -87.802 Base-Backbone interact. energy: -1.203 local terms energy: -98.913932 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.053 (S_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: 241 Temperature: 0.950000 Total energy: -307.115464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.115464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.155498 (E_RNA) where: Base-Base interactions energy: -208.021 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.652 local terms energy: -98.482434 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.040 (S_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: 241 Temperature: 1.000000 Total energy: -290.694422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.694422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.694422 (E_RNA) where: Base-Base interactions energy: -195.404 where: short stacking energy: -86.381 Base-Backbone interact. energy: 0.103 local terms energy: -95.393419 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -23.888 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: 241 Temperature: 1.050000 Total energy: -277.496756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.496756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.496756 (E_RNA) where: Base-Base interactions energy: -189.949 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.274 local terms energy: -87.273237 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -25.027 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: 241 Temperature: 1.100000 Total energy: -289.187033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.187033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.187033 (E_RNA) where: Base-Base interactions energy: -196.108 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.372 local terms energy: -92.706913 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -264.173940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.173940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.227884 (E_RNA) where: Base-Base interactions energy: -176.497 where: short stacking energy: -73.048 Base-Backbone interact. energy: -0.397 local terms energy: -87.334518 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.054 (S_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: 241 Temperature: 1.200000 Total energy: -175.194534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.194534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.194534 (E_RNA) where: Base-Base interactions energy: -92.203 where: short stacking energy: -42.884 Base-Backbone interact. energy: -0.297 local terms energy: -82.694320 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -10.833 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: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -192.915466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.915466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.977192 (E_RNA) where: Base-Base interactions energy: -114.599 where: short stacking energy: -72.897 Base-Backbone interact. energy: 1.392 local terms energy: -79.769862 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -161.175805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.175805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.302426 (E_RNA) where: Base-Base interactions energy: -97.501 where: short stacking energy: -46.151 Base-Backbone interact. energy: -1.208 local terms energy: -62.593609 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.127 (S_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: 241 Temperature: 1.350000 Total energy: -143.524683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.524683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.839520 (E_RNA) where: Base-Base interactions energy: -81.961 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.490 local terms energy: -61.389158 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -0.527 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -316.248992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.248992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.347856 (E_RNA) where: Base-Base interactions energy: -215.144 where: short stacking energy: -85.814 Base-Backbone interact. energy: -1.149 local terms energy: -100.055304 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -321.557188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.602024 (E_RNA) where: Base-Base interactions energy: -229.221 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.104 local terms energy: -92.277332 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.045 (S_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: -289.154702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.154702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.154702 (E_RNA) where: Base-Base interactions energy: -196.716 where: short stacking energy: -84.547 Base-Backbone interact. energy: -0.225 local terms energy: -92.213895 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -25.016 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: 242 Temperature: 1.050000 Total energy: -300.554491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.554491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.584015 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -95.993 Base-Backbone interact. energy: -0.933 local terms energy: -98.656683 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -283.391323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.391323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.419727 (E_RNA) where: Base-Base interactions energy: -196.473 where: short stacking energy: -72.570 Base-Backbone interact. energy: -0.435 local terms energy: -86.511352 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. 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: -286.181542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.181542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.188077 (E_RNA) where: Base-Base interactions energy: -186.895 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.238 local terms energy: -99.055509 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -155.691982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.691982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.719247 (E_RNA) where: Base-Base interactions energy: -87.786 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.626 local terms energy: -67.307850 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.027 (S_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: 242 Temperature: 1.250000 Total energy: -165.555292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.555292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.109102 (E_RNA) where: Base-Base interactions energy: -88.286 where: short stacking energy: -46.893 Base-Backbone interact. energy: 0.918 local terms energy: -78.740712 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -164.570573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.570573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.591630 (E_RNA) where: Base-Base interactions energy: -101.212 where: short stacking energy: -56.132 Base-Backbone interact. energy: -0.104 local terms energy: -63.275673 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -4.025 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -141.962646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.962646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.031790 (E_RNA) where: Base-Base interactions energy: -75.668 where: short stacking energy: -34.997 Base-Backbone interact. energy: -0.407 local terms energy: -65.956781 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -324.349096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.349096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.393333 (E_RNA) where: Base-Base interactions energy: -223.860 where: short stacking energy: -94.171 Base-Backbone interact. energy: -1.368 local terms energy: -99.165196 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -316.972497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.972497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.031383 (E_RNA) where: Base-Base interactions energy: -220.325 where: short stacking energy: -77.113 Base-Backbone interact. energy: -0.874 local terms energy: -95.832955 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.059 (S_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: -289.503756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.503756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.503756 (E_RNA) where: Base-Base interactions energy: -191.219 where: short stacking energy: -88.202 Base-Backbone interact. energy: 1.576 local terms energy: -99.860741 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -20.060 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: 243 Temperature: 1.050000 Total energy: -285.284004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.284004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.314282 (E_RNA) where: Base-Base interactions energy: -192.401 where: short stacking energy: -80.918 Base-Backbone interact. energy: -0.569 local terms energy: -92.344639 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: -275.531768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.531768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.531768 (E_RNA) where: Base-Base interactions energy: -191.629 where: short stacking energy: -68.419 Base-Backbone interact. energy: -1.824 local terms energy: -82.078565 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -261.410841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.410841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.728619 (E_RNA) where: Base-Base interactions energy: -169.844 where: short stacking energy: -69.048 Base-Backbone interact. energy: -0.680 local terms energy: -91.204567 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -174.603546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.603546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.690256 (E_RNA) where: Base-Base interactions energy: -97.779 where: short stacking energy: -55.505 Base-Backbone interact. energy: -0.259 local terms energy: -76.652143 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.087 (S_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: 243 Temperature: 1.250000 Total energy: -163.077884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.077884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.099736 (E_RNA) where: Base-Base interactions energy: -93.018 where: short stacking energy: -49.470 Base-Backbone interact. energy: -0.159 local terms energy: -69.922892 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -159.279557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.279557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.283868 (E_RNA) where: Base-Base interactions energy: -82.541 where: short stacking energy: -43.499 Base-Backbone interact. energy: -0.072 local terms energy: -76.670247 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -138.863775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.863775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.193792 (E_RNA) where: Base-Base interactions energy: -74.916 where: short stacking energy: -44.957 Base-Backbone interact. energy: 3.289 local terms energy: -67.567104 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -333.003881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003881 (E_RNA) where: Base-Base interactions energy: -228.514 where: short stacking energy: -88.281 Base-Backbone interact. energy: -0.865 local terms energy: -103.625360 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -24.818 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: 244 Temperature: 0.950000 Total energy: -313.868641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.868641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.868641 (E_RNA) where: Base-Base interactions energy: -214.759 where: short stacking energy: -87.462 Base-Backbone interact. energy: -0.915 local terms energy: -98.194604 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -283.660688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.660688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.671678 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -76.256 Base-Backbone interact. energy: -0.133 local terms energy: -96.669978 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.011 (S_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: -280.840388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.840388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.999248 (E_RNA) where: Base-Base interactions energy: -184.076 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.535 local terms energy: -96.387878 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. 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: -295.688649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.688649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.743773 (E_RNA) where: Base-Base interactions energy: -200.174 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.470 local terms energy: -95.100025 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -274.076853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.076853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.258487 (E_RNA) where: Base-Base interactions energy: -179.172 where: short stacking energy: -76.537 Base-Backbone interact. energy: -4.709 local terms energy: -90.377222 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -170.048195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.048195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.049070 (E_RNA) where: Base-Base interactions energy: -95.647 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.915 local terms energy: -73.487326 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.001 (S_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: 244 Temperature: 1.250000 Total energy: -173.625328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.625328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.625328 (E_RNA) where: Base-Base interactions energy: -113.787 where: short stacking energy: -46.304 Base-Backbone interact. energy: 0.631 local terms energy: -60.469837 where: bonds (distance) C4'-P energy: -7.975 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -9.927 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -147.361867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.361867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.685729 (E_RNA) where: Base-Base interactions energy: -76.767 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.287 local terms energy: -70.632212 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.324 (S_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: 244 Temperature: 1.350000 Total energy: -163.627006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.627006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.059025 (E_RNA) where: Base-Base interactions energy: -91.588 where: short stacking energy: -48.971 Base-Backbone interact. energy: -0.131 local terms energy: -72.340300 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -334.697268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.697268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.697268 (E_RNA) where: Base-Base interactions energy: -229.360 where: short stacking energy: -85.361 Base-Backbone interact. energy: -1.103 local terms energy: -104.234329 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -23.637 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: 245 Temperature: 0.950000 Total energy: -303.377384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.377384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.377384 (E_RNA) where: Base-Base interactions energy: -198.638 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.207 local terms energy: -104.531984 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -284.571407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.571407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.720551 (E_RNA) where: Base-Base interactions energy: -197.953 where: short stacking energy: -86.900 Base-Backbone interact. energy: -1.316 local terms energy: -85.451433 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -290.405594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.405594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.598294 (E_RNA) where: Base-Base interactions energy: -197.606 where: short stacking energy: -84.948 Base-Backbone interact. energy: -0.673 local terms energy: -92.318995 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -271.224702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.224702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.224702 (E_RNA) where: Base-Base interactions energy: -178.405 where: short stacking energy: -73.909 Base-Backbone interact. energy: -0.096 local terms energy: -92.723600 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -270.835371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.835371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.918508 (E_RNA) where: Base-Base interactions energy: -174.699 where: short stacking energy: -76.977 Base-Backbone interact. energy: -0.319 local terms energy: -95.899981 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.083 (S_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: 245 Temperature: 1.200000 Total energy: -174.722093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.722093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.087029 (E_RNA) where: Base-Base interactions energy: -92.207 where: short stacking energy: -65.981 Base-Backbone interact. energy: -0.055 local terms energy: -82.824547 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.365 (S_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: 245 Temperature: 1.250000 Total energy: -177.098709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.098709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.834105 (E_RNA) where: Base-Base interactions energy: -92.928 where: short stacking energy: -60.628 Base-Backbone interact. energy: -0.375 local terms energy: -84.530830 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -146.811788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.811788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.336093 (E_RNA) where: Base-Base interactions energy: -78.074 where: short stacking energy: -45.097 Base-Backbone interact. energy: -0.030 local terms energy: -69.231624 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.524 (S_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: 245 Temperature: 1.350000 Total energy: -164.357477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.357477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.357477 (E_RNA) where: Base-Base interactions energy: -91.102 where: short stacking energy: -50.801 Base-Backbone interact. energy: -0.141 local terms energy: -73.114450 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -12.153 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: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -323.074211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.074211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.088308 (E_RNA) where: Base-Base interactions energy: -233.326 where: short stacking energy: -91.518 Base-Backbone interact. energy: 3.119 local terms energy: -92.881451 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.014 (S_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: 246 Temperature: 0.950000 Total energy: -290.921118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.921118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.222035 (E_RNA) where: Base-Base interactions energy: -202.376 where: short stacking energy: -86.119 Base-Backbone interact. energy: 2.262 local terms energy: -91.107779 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -295.936016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.936016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.000934 (E_RNA) where: Base-Base interactions energy: -198.530 where: short stacking energy: -77.272 Base-Backbone interact. energy: -0.872 local terms energy: -96.598916 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.065 (S_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: 246 Temperature: 1.050000 Total energy: -283.878749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.878749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.903810 (E_RNA) where: Base-Base interactions energy: -187.301 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.621 local terms energy: -95.981822 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -265.238492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.238492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.282418 (E_RNA) where: Base-Base interactions energy: -173.986 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.342 local terms energy: -90.954223 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -264.544373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.544373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.560944 (E_RNA) where: Base-Base interactions energy: -184.844 where: short stacking energy: -67.995 Base-Backbone interact. energy: -0.167 local terms energy: -79.549805 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.017 (S_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: 246 Temperature: 1.200000 Total energy: -185.361706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.361706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.479198 (E_RNA) where: Base-Base interactions energy: -104.449 where: short stacking energy: -54.076 Base-Backbone interact. energy: 0.146 local terms energy: -81.176971 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.117 (S_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: 246 Temperature: 1.250000 Total energy: -164.155197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.155197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.180896 (E_RNA) where: Base-Base interactions energy: -87.390 where: short stacking energy: -48.572 Base-Backbone interact. energy: -0.338 local terms energy: -76.453682 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -144.326786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.326786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.326786 (E_RNA) where: Base-Base interactions energy: -74.333 where: short stacking energy: -40.787 Base-Backbone interact. energy: -0.892 local terms energy: -69.102104 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -13.283 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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -145.935410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.935410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.052451 (E_RNA) where: Base-Base interactions energy: -81.075 where: short stacking energy: -40.563 Base-Backbone interact. energy: -0.316 local terms energy: -64.661658 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -1.905 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -337.384558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.384558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.435025 (E_RNA) where: Base-Base interactions energy: -240.388 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.855 local terms energy: -96.191765 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -301.988537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.988537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.011846 (E_RNA) where: Base-Base interactions energy: -206.494 where: short stacking energy: -80.313 Base-Backbone interact. energy: 0.174 local terms energy: -95.691784 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.023 (S_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: 247 Temperature: 1.000000 Total energy: -289.134857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.134857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.391921 (E_RNA) where: Base-Base interactions energy: -191.968 where: short stacking energy: -83.066 Base-Backbone interact. energy: -0.697 local terms energy: -96.726886 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.257 (S_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: 247 Temperature: 1.050000 Total energy: -283.627819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.627819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.637153 (E_RNA) where: Base-Base interactions energy: -192.712 where: short stacking energy: -86.962 Base-Backbone interact. energy: 0.104 local terms energy: -91.028415 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -255.664624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.664624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.682592 (E_RNA) where: Base-Base interactions energy: -167.977 where: short stacking energy: -67.572 Base-Backbone interact. energy: -0.268 local terms energy: -87.437304 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -262.282786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.282786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.299056 (E_RNA) where: Base-Base interactions energy: -177.875 where: short stacking energy: -72.548 Base-Backbone interact. energy: -0.511 local terms energy: -83.912614 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.016 (S_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: 247 Temperature: 1.200000 Total energy: -168.124511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.124511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.148552 (E_RNA) where: Base-Base interactions energy: -92.282 where: short stacking energy: -47.214 Base-Backbone interact. energy: -0.155 local terms energy: -75.711847 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -147.572754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.572754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.020791 (E_RNA) where: Base-Base interactions energy: -81.314 where: short stacking energy: -46.781 Base-Backbone interact. energy: -0.845 local terms energy: -65.861920 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -161.132970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.132970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.132970 (E_RNA) where: Base-Base interactions energy: -86.738 where: short stacking energy: -42.906 Base-Backbone interact. energy: -2.090 local terms energy: -72.304374 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -8.567 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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -142.238247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.238247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.195346 (E_RNA) where: Base-Base interactions energy: -64.264 where: short stacking energy: -29.386 Base-Backbone interact. energy: -0.069 local terms energy: -78.862406 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: 2.529 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -334.043067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.043067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.053955 (E_RNA) where: Base-Base interactions energy: -232.108 where: short stacking energy: -83.504 Base-Backbone interact. energy: -0.346 local terms energy: -101.599854 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -303.844206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.844206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.844206 (E_RNA) where: Base-Base interactions energy: -203.160 where: short stacking energy: -71.739 Base-Backbone interact. energy: -0.386 local terms energy: -100.297955 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -294.222958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.222958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.249877 (E_RNA) where: Base-Base interactions energy: -191.988 where: short stacking energy: -77.440 Base-Backbone interact. energy: -1.005 local terms energy: -101.257093 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.027 (S_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: 248 Temperature: 1.050000 Total energy: -289.217989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.217989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.272292 (E_RNA) where: Base-Base interactions energy: -197.771 where: short stacking energy: -80.844 Base-Backbone interact. energy: 1.879 local terms energy: -93.379591 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -272.062576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.062576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.062576 (E_RNA) where: Base-Base interactions energy: -180.236 where: short stacking energy: -83.610 Base-Backbone interact. energy: 0.360 local terms energy: -92.185948 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -20.102 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: 248 Temperature: 1.150000 Total energy: -234.567733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.567733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.591571 (E_RNA) where: Base-Base interactions energy: -154.975 where: short stacking energy: -66.777 Base-Backbone interact. energy: -0.287 local terms energy: -79.329414 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.024 (S_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: 248 Temperature: 1.200000 Total energy: -172.351700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.351700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.368859 (E_RNA) where: Base-Base interactions energy: -99.386 where: short stacking energy: -60.578 Base-Backbone interact. energy: 1.494 local terms energy: -74.476858 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.017 (S_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: 248 Temperature: 1.250000 Total energy: -164.955050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.955050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.662752 (E_RNA) where: Base-Base interactions energy: -83.150 where: short stacking energy: -42.388 Base-Backbone interact. energy: -0.308 local terms energy: -82.204369 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -151.339480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.339480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.398886 (E_RNA) where: Base-Base interactions energy: -76.309 where: short stacking energy: -34.524 Base-Backbone interact. energy: -0.165 local terms energy: -74.925558 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -151.146334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.146334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.216186 (E_RNA) where: Base-Base interactions energy: -83.917 where: short stacking energy: -42.173 Base-Backbone interact. energy: 1.453 local terms energy: -68.752542 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -332.584704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.584704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.668179 (E_RNA) where: Base-Base interactions energy: -228.025 where: short stacking energy: -82.189 Base-Backbone interact. energy: -0.393 local terms energy: -104.249912 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -298.637537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.637537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.679281 (E_RNA) where: Base-Base interactions energy: -196.085 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.903 local terms energy: -101.690588 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -285.466561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.466561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.524617 (E_RNA) where: Base-Base interactions energy: -189.212 where: short stacking energy: -82.877 Base-Backbone interact. energy: 3.675 local terms energy: -99.987521 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -282.348537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.348537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.380609 (E_RNA) where: Base-Base interactions energy: -189.672 where: short stacking energy: -79.912 Base-Backbone interact. energy: -0.544 local terms energy: -92.163724 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.032 (S_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: 249 Temperature: 1.100000 Total energy: -279.782142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.782142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.793254 (E_RNA) where: Base-Base interactions energy: -185.448 where: short stacking energy: -77.129 Base-Backbone interact. energy: -0.657 local terms energy: -93.688346 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -256.345541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.345541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.433177 (E_RNA) where: Base-Base interactions energy: -173.810 where: short stacking energy: -62.092 Base-Backbone interact. energy: -0.846 local terms energy: -81.776898 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -13.013 Dist. restrs. and SS energy: 0.088 (S_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: 249 Temperature: 1.200000 Total energy: -191.920964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.920964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.920964 (E_RNA) where: Base-Base interactions energy: -118.175 where: short stacking energy: -57.494 Base-Backbone interact. energy: -0.081 local terms energy: -73.665054 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -8.489 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -157.341221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.341221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.616524 (E_RNA) where: Base-Base interactions energy: -88.771 where: short stacking energy: -36.882 Base-Backbone interact. energy: -0.464 local terms energy: -68.381628 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -149.595333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.595333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.688651 (E_RNA) where: Base-Base interactions energy: -88.318 where: short stacking energy: -47.545 Base-Backbone interact. energy: -0.783 local terms energy: -60.587459 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -145.526686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.526686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.527117 (E_RNA) where: Base-Base interactions energy: -79.012 where: short stacking energy: -41.859 Base-Backbone interact. energy: -1.063 local terms energy: -65.452390 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -7.379 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: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -307.904713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.904713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.905837 (E_RNA) where: Base-Base interactions energy: -208.706 where: short stacking energy: -82.806 Base-Backbone interact. energy: -0.191 local terms energy: -99.008930 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -316.058151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.058151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.112005 (E_RNA) where: Base-Base interactions energy: -221.323 where: short stacking energy: -75.720 Base-Backbone interact. energy: -1.747 local terms energy: -93.042223 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.054 (S_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: 250 Temperature: 1.000000 Total energy: -301.980043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.980043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.980043 (E_RNA) where: Base-Base interactions energy: -199.108 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.125 local terms energy: -102.747077 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -26.802 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: 250 Temperature: 1.050000 Total energy: -291.238291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.238291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.238291 (E_RNA) where: Base-Base interactions energy: -206.872 where: short stacking energy: -84.979 Base-Backbone interact. energy: -0.862 local terms energy: -83.503959 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -20.244 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: 250 Temperature: 1.100000 Total energy: -274.138078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.138078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.155917 (E_RNA) where: Base-Base interactions energy: -186.381 where: short stacking energy: -71.744 Base-Backbone interact. energy: -0.446 local terms energy: -87.329098 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -271.126806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.126806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.166044 (E_RNA) where: Base-Base interactions energy: -187.355 where: short stacking energy: -78.266 Base-Backbone interact. energy: -0.279 local terms energy: -83.532068 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -183.588338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.588338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.639798 (E_RNA) where: Base-Base interactions energy: -103.409 where: short stacking energy: -57.268 Base-Backbone interact. energy: -0.101 local terms energy: -80.130566 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.051 (S_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: 250 Temperature: 1.250000 Total energy: -161.742835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.742835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.779059 (E_RNA) where: Base-Base interactions energy: -88.322 where: short stacking energy: -50.568 Base-Backbone interact. energy: -0.064 local terms energy: -73.392604 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -157.527971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.527971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.542972 (E_RNA) where: Base-Base interactions energy: -87.111 where: short stacking energy: -43.428 Base-Backbone interact. energy: 1.538 local terms energy: -71.970715 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.015 (S_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: 250 Temperature: 1.350000 Total energy: -157.220616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.220616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.681041 (E_RNA) where: Base-Base interactions energy: -88.740 where: short stacking energy: -39.469 Base-Backbone interact. energy: -0.396 local terms energy: -68.545151 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -312.337146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.337146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.337146 (E_RNA) where: Base-Base interactions energy: -214.171 where: short stacking energy: -83.454 Base-Backbone interact. energy: -0.985 local terms energy: -97.181704 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -22.845 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: 251 Temperature: 0.950000 Total energy: -295.326237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.326237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.440016 (E_RNA) where: Base-Base interactions energy: -199.297 where: short stacking energy: -85.901 Base-Backbone interact. energy: 0.017 local terms energy: -96.159976 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -315.496454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.496454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.530166 (E_RNA) where: Base-Base interactions energy: -219.662 where: short stacking energy: -77.570 Base-Backbone interact. energy: 0.467 local terms energy: -96.334888 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -281.543417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.543417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.543417 (E_RNA) where: Base-Base interactions energy: -189.179 where: short stacking energy: -79.200 Base-Backbone interact. energy: 1.217 local terms energy: -93.581350 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -20.630 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: 251 Temperature: 1.100000 Total energy: -242.286472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.286472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.819282 (E_RNA) where: Base-Base interactions energy: -158.475 where: short stacking energy: -73.944 Base-Backbone interact. energy: 0.230 local terms energy: -84.574235 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.533 (S_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: 251 Temperature: 1.150000 Total energy: -272.566293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.566293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.589464 (E_RNA) where: Base-Base interactions energy: -190.616 where: short stacking energy: -72.682 Base-Backbone interact. energy: -0.419 local terms energy: -81.554353 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.023 (S_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: 251 Temperature: 1.200000 Total energy: -177.164694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.164694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.519763 (E_RNA) where: Base-Base interactions energy: -92.443 where: short stacking energy: -54.454 Base-Backbone interact. energy: -0.307 local terms energy: -84.769762 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.355 (S_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: 251 Temperature: 1.250000 Total energy: -159.019101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.019101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.051255 (E_RNA) where: Base-Base interactions energy: -93.575 where: short stacking energy: -52.141 Base-Backbone interact. energy: -0.151 local terms energy: -65.324425 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -168.082855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.082855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.194777 (E_RNA) where: Base-Base interactions energy: -91.011 where: short stacking energy: -57.450 Base-Backbone interact. energy: -0.084 local terms energy: -77.099423 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.112 (S_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: 251 Temperature: 1.350000 Total energy: -136.985498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.985498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.180967 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -26.471 Base-Backbone interact. energy: -0.313 local terms energy: -67.432156 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -306.677146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.677146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.677146 (E_RNA) where: Base-Base interactions energy: -214.204 where: short stacking energy: -83.822 Base-Backbone interact. energy: -0.945 local terms energy: -91.528100 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -20.339 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: 252 Temperature: 0.950000 Total energy: -291.536603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.536603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.605567 (E_RNA) where: Base-Base interactions energy: -189.891 where: short stacking energy: -79.128 Base-Backbone interact. energy: -0.547 local terms energy: -101.167731 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -283.906757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.906757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.912479 (E_RNA) where: Base-Base interactions energy: -197.793 where: short stacking energy: -75.235 Base-Backbone interact. energy: 0.078 local terms energy: -86.197791 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.006 (S_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: 252 Temperature: 1.050000 Total energy: -315.135904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.135904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.215240 (E_RNA) where: Base-Base interactions energy: -224.840 where: short stacking energy: -80.411 Base-Backbone interact. energy: 0.785 local terms energy: -91.159733 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.079 (S_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: 252 Temperature: 1.100000 Total energy: -278.355830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.355830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.381812 (E_RNA) where: Base-Base interactions energy: -188.619 where: short stacking energy: -68.486 Base-Backbone interact. energy: 0.753 local terms energy: -90.515005 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -242.310188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.310188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.319791 (E_RNA) where: Base-Base interactions energy: -150.823 where: short stacking energy: -64.872 Base-Backbone interact. energy: 0.429 local terms energy: -91.925841 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 0.010 (S_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: 252 Temperature: 1.200000 Total energy: -163.455592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.455592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.604132 (E_RNA) where: Base-Base interactions energy: -87.711 where: short stacking energy: -49.292 Base-Backbone interact. energy: -1.359 local terms energy: -74.534206 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -175.447978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.447978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.456093 (E_RNA) where: Base-Base interactions energy: -92.842 where: short stacking energy: -50.819 Base-Backbone interact. energy: 0.063 local terms energy: -82.677546 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -147.555683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.555683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.754784 (E_RNA) where: Base-Base interactions energy: -73.891 where: short stacking energy: -36.232 Base-Backbone interact. energy: 0.348 local terms energy: -74.211816 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -153.252539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.252539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.344835 (E_RNA) where: Base-Base interactions energy: -81.320 where: short stacking energy: -42.434 Base-Backbone interact. energy: -0.059 local terms energy: -71.965793 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -296.847317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.847317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.853318 (E_RNA) where: Base-Base interactions energy: -188.870 where: short stacking energy: -77.130 Base-Backbone interact. energy: -0.840 local terms energy: -107.143777 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.006 (S_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: 253 Temperature: 0.950000 Total energy: -290.242720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.242720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.280667 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.145 local terms energy: -98.040275 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -293.517745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.517745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.517745 (E_RNA) where: Base-Base interactions energy: -201.450 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.243 local terms energy: -91.825583 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -27.886 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: 253 Temperature: 1.050000 Total energy: -287.427276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.427276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.514233 (E_RNA) where: Base-Base interactions energy: -193.280 where: short stacking energy: -85.752 Base-Backbone interact. energy: 0.597 local terms energy: -94.831085 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.087 (S_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: 253 Temperature: 1.100000 Total energy: -305.602219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.602219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.630062 (E_RNA) where: Base-Base interactions energy: -212.979 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.455 local terms energy: -92.196040 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -249.458899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.458899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.473715 (E_RNA) where: Base-Base interactions energy: -172.353 where: short stacking energy: -64.823 Base-Backbone interact. energy: -0.466 local terms energy: -76.654882 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.015 (S_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: 253 Temperature: 1.200000 Total energy: -168.651825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.651825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.651825 (E_RNA) where: Base-Base interactions energy: -93.180 where: short stacking energy: -49.617 Base-Backbone interact. energy: -0.074 local terms energy: -75.397749 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -4.603 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -156.482473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.482473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.484964 (E_RNA) where: Base-Base interactions energy: -85.709 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.403 local terms energy: -70.373237 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -5.262 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -169.119232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.119232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.343578 (E_RNA) where: Base-Base interactions energy: -89.783 where: short stacking energy: -47.248 Base-Backbone interact. energy: -0.167 local terms energy: -79.393765 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -144.042096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.042096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.110350 (E_RNA) where: Base-Base interactions energy: -78.057 where: short stacking energy: -23.758 Base-Backbone interact. energy: -0.031 local terms energy: -66.022379 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: 1.343 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -309.864305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.864305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.895429 (E_RNA) where: Base-Base interactions energy: -206.062 where: short stacking energy: -93.659 Base-Backbone interact. energy: -1.044 local terms energy: -102.789711 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -305.155824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.155824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.181937 (E_RNA) where: Base-Base interactions energy: -220.696 where: short stacking energy: -87.195 Base-Backbone interact. energy: 0.965 local terms energy: -85.450314 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -295.469058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.469058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.565347 (E_RNA) where: Base-Base interactions energy: -190.364 where: short stacking energy: -84.498 Base-Backbone interact. energy: -1.154 local terms energy: -104.046548 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.096 (S_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: 254 Temperature: 1.050000 Total energy: -288.755474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.755474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.755474 (E_RNA) where: Base-Base interactions energy: -188.507 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.170 local terms energy: -100.078387 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -294.137101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.137101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.372727 (E_RNA) where: Base-Base interactions energy: -209.946 where: short stacking energy: -70.813 Base-Backbone interact. energy: -0.509 local terms energy: -83.916901 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -253.815059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.815059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.816413 (E_RNA) where: Base-Base interactions energy: -163.031 where: short stacking energy: -74.424 Base-Backbone interact. energy: -0.211 local terms energy: -90.573553 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.001 (S_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: 254 Temperature: 1.200000 Total energy: -179.552270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.552270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.878564 (E_RNA) where: Base-Base interactions energy: -95.107 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.095 local terms energy: -84.676578 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 0.326 (S_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: -159.968664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.968664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.018116 (E_RNA) where: Base-Base interactions energy: -86.346 where: short stacking energy: -44.378 Base-Backbone interact. energy: -0.285 local terms energy: -73.387189 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -175.505051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.505051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.799593 (E_RNA) where: Base-Base interactions energy: -102.189 where: short stacking energy: -53.702 Base-Backbone interact. energy: -0.626 local terms energy: -72.984444 where: bonds (distance) C4'-P energy: -7.513 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -155.723081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.723081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.737650 (E_RNA) where: Base-Base interactions energy: -85.859 where: short stacking energy: -42.857 Base-Backbone interact. energy: -0.166 local terms energy: -69.712722 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -300.643577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.643577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.872071 (E_RNA) where: Base-Base interactions energy: -191.963 where: short stacking energy: -84.030 Base-Backbone interact. energy: -0.328 local terms energy: -108.581362 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -301.200216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.200216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.206887 (E_RNA) where: Base-Base interactions energy: -209.772 where: short stacking energy: -79.054 Base-Backbone interact. energy: -1.348 local terms energy: -90.086583 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -294.157101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.157101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166616 (E_RNA) where: Base-Base interactions energy: -197.143 where: short stacking energy: -84.622 Base-Backbone interact. energy: -0.149 local terms energy: -96.874476 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.010 (S_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: 255 Temperature: 1.050000 Total energy: -315.188034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.188034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191406 (E_RNA) where: Base-Base interactions energy: -228.213 where: short stacking energy: -77.200 Base-Backbone interact. energy: -0.721 local terms energy: -86.257400 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.003 (S_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: 255 Temperature: 1.100000 Total energy: -270.871309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.871309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.913842 (E_RNA) where: Base-Base interactions energy: -186.230 where: short stacking energy: -72.790 Base-Backbone interact. energy: -0.443 local terms energy: -84.240448 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -251.423945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.423945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.796881 (E_RNA) where: Base-Base interactions energy: -167.458 where: short stacking energy: -75.857 Base-Backbone interact. energy: -1.034 local terms energy: -83.304506 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.373 (S_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: 255 Temperature: 1.200000 Total energy: -192.433759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.433759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.510401 (E_RNA) where: Base-Base interactions energy: -109.231 where: short stacking energy: -65.463 Base-Backbone interact. energy: 0.311 local terms energy: -83.590286 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.077 (S_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: 255 Temperature: 1.250000 Total energy: -210.479727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.479727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.634312 (E_RNA) where: Base-Base interactions energy: -134.817 where: short stacking energy: -62.507 Base-Backbone interact. energy: -0.134 local terms energy: -75.683606 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -153.022383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.022383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.153501 (E_RNA) where: Base-Base interactions energy: -88.456 where: short stacking energy: -45.520 Base-Backbone interact. energy: -0.814 local terms energy: -63.883591 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -8.533 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -150.482911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.482911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.581537 (E_RNA) where: Base-Base interactions energy: -85.360 where: short stacking energy: -35.855 Base-Backbone interact. energy: -0.008 local terms energy: -65.213132 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -314.651602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.651602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.723964 (E_RNA) where: Base-Base interactions energy: -211.007 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.788 local terms energy: -102.928867 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.072 (S_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: 256 Temperature: 0.950000 Total energy: -298.486755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.486755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.532644 (E_RNA) where: Base-Base interactions energy: -200.672 where: short stacking energy: -94.064 Base-Backbone interact. energy: -0.837 local terms energy: -97.023524 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.046 (S_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: 256 Temperature: 1.000000 Total energy: -294.790158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.790158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.790158 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -76.541 Base-Backbone interact. energy: -0.459 local terms energy: -90.267924 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -21.164 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: 256 Temperature: 1.050000 Total energy: -291.455750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.455750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.459155 (E_RNA) where: Base-Base interactions energy: -195.927 where: short stacking energy: -85.959 Base-Backbone interact. energy: 1.755 local terms energy: -97.286987 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.003 (S_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: 256 Temperature: 1.100000 Total energy: -286.057508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.057508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.145920 (E_RNA) where: Base-Base interactions energy: -196.128 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.004 local terms energy: -90.013933 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -275.314797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.314797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.320076 (E_RNA) where: Base-Base interactions energy: -180.671 where: short stacking energy: -79.159 Base-Backbone interact. energy: -0.356 local terms energy: -94.293236 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.005 (S_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: 256 Temperature: 1.200000 Total energy: -217.393490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.393490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.669448 (E_RNA) where: Base-Base interactions energy: -144.438 where: short stacking energy: -52.033 Base-Backbone interact. energy: -0.209 local terms energy: -73.022355 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.276 (S_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: 256 Temperature: 1.250000 Total energy: -174.415667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.415667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.549809 (E_RNA) where: Base-Base interactions energy: -94.163 where: short stacking energy: -56.458 Base-Backbone interact. energy: -0.127 local terms energy: -80.260292 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -141.878697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.878697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.903345 (E_RNA) where: Base-Base interactions energy: -78.092 where: short stacking energy: -35.804 Base-Backbone interact. energy: -0.082 local terms energy: -63.729582 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.025 (S_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: 256 Temperature: 1.350000 Total energy: -150.600993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.600993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.689953 (E_RNA) where: Base-Base interactions energy: -81.856 where: short stacking energy: -44.153 Base-Backbone interact. energy: -0.251 local terms energy: -68.583076 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -311.280875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.280875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.308497 (E_RNA) where: Base-Base interactions energy: -212.001 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.940 local terms energy: -98.367654 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -314.398373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.398373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.561450 (E_RNA) where: Base-Base interactions energy: -216.398 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.562 local terms energy: -97.601440 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.163 (S_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: 257 Temperature: 1.000000 Total energy: -296.017756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.017756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.017756 (E_RNA) where: Base-Base interactions energy: -193.972 where: short stacking energy: -81.787 Base-Backbone interact. energy: 0.585 local terms energy: -102.630997 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -23.922 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: 257 Temperature: 1.050000 Total energy: -279.056704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.056704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.412796 (E_RNA) where: Base-Base interactions energy: -179.265 where: short stacking energy: -76.746 Base-Backbone interact. energy: -1.116 local terms energy: -99.031650 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -280.558413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.558413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.578130 (E_RNA) where: Base-Base interactions energy: -193.219 where: short stacking energy: -70.291 Base-Backbone interact. energy: 0.895 local terms energy: -88.254072 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -274.245310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.245310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.245310 (E_RNA) where: Base-Base interactions energy: -181.210 where: short stacking energy: -70.011 Base-Backbone interact. energy: -0.159 local terms energy: -92.875956 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -22.375 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: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -164.767448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.767448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.217074 (E_RNA) where: Base-Base interactions energy: -100.122 where: short stacking energy: -49.466 Base-Backbone interact. energy: -0.298 local terms energy: -64.797186 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.450 (S_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: 257 Temperature: 1.250000 Total energy: -162.435735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.435735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.449031 (E_RNA) where: Base-Base interactions energy: -84.321 where: short stacking energy: -43.707 Base-Backbone interact. energy: -0.357 local terms energy: -77.771428 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -139.004099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.004099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.257830 (E_RNA) where: Base-Base interactions energy: -84.567 where: short stacking energy: -36.380 Base-Backbone interact. energy: -0.848 local terms energy: -53.842215 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -3.383 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: 0.254 (S_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: 257 Temperature: 1.350000 Total energy: -155.558943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.558943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.622581 (E_RNA) where: Base-Base interactions energy: -87.967 where: short stacking energy: -42.216 Base-Backbone interact. energy: -0.463 local terms energy: -67.192825 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -307.012978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.012978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.079763 (E_RNA) where: Base-Base interactions energy: -214.909 where: short stacking energy: -86.037 Base-Backbone interact. energy: -1.049 local terms energy: -91.121983 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -307.333503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.333503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.333503 (E_RNA) where: Base-Base interactions energy: -207.695 where: short stacking energy: -71.257 Base-Backbone interact. energy: -0.633 local terms energy: -99.005087 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -16.960 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: 258 Temperature: 1.000000 Total energy: -288.495007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.495007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.557157 (E_RNA) where: Base-Base interactions energy: -185.247 where: short stacking energy: -79.235 Base-Backbone interact. energy: -0.749 local terms energy: -102.561208 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.062 (S_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: 258 Temperature: 1.050000 Total energy: -287.483033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.483033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.488387 (E_RNA) where: Base-Base interactions energy: -188.766 where: short stacking energy: -92.877 Base-Backbone interact. energy: -0.205 local terms energy: -98.517830 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.005 (S_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: 258 Temperature: 1.100000 Total energy: -282.870810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.870810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.989181 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.541 local terms energy: -83.175074 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -284.472143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.472143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.476546 (E_RNA) where: Base-Base interactions energy: -185.197 where: short stacking energy: -85.589 Base-Backbone interact. energy: 0.359 local terms energy: -99.638077 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -177.540209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.540209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.762614 (E_RNA) where: Base-Base interactions energy: -87.318 where: short stacking energy: -56.885 Base-Backbone interact. energy: -0.030 local terms energy: -91.414480 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 1.222 (S_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: 258 Temperature: 1.250000 Total energy: -169.581190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.581190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.583902 (E_RNA) where: Base-Base interactions energy: -92.182 where: short stacking energy: -47.892 Base-Backbone interact. energy: -0.897 local terms energy: -76.504409 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -151.574449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.574449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.200513 (E_RNA) where: Base-Base interactions energy: -84.952 where: short stacking energy: -49.707 Base-Backbone interact. energy: 0.332 local terms energy: -67.580931 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -155.219755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.219755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.219755 (E_RNA) where: Base-Base interactions energy: -97.183 where: short stacking energy: -50.016 Base-Backbone interact. energy: -0.478 local terms energy: -57.558733 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -6.042 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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -305.516327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.516327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.528831 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -79.823 Base-Backbone interact. energy: -0.379 local terms energy: -98.694639 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -320.104176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.104176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.135446 (E_RNA) where: Base-Base interactions energy: -221.097 where: short stacking energy: -72.595 Base-Backbone interact. energy: -0.846 local terms energy: -98.192580 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -287.941280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.941280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.941280 (E_RNA) where: Base-Base interactions energy: -189.572 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.392 local terms energy: -97.977471 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -22.734 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -282.030930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.030930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.082604 (E_RNA) where: Base-Base interactions energy: -188.136 where: short stacking energy: -61.809 Base-Backbone interact. energy: 1.792 local terms energy: -95.737981 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -281.510175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.510175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.677009 (E_RNA) where: Base-Base interactions energy: -188.035 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.295 local terms energy: -93.346868 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -280.831711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.831711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.019870 (E_RNA) where: Base-Base interactions energy: -187.509 where: short stacking energy: -69.852 Base-Backbone interact. energy: -0.177 local terms energy: -93.334584 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.188 (S_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: 259 Temperature: 1.200000 Total energy: -169.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.912772 (E_RNA) where: Base-Base interactions energy: -88.375 where: short stacking energy: -52.344 Base-Backbone interact. energy: -0.090 local terms energy: -81.448184 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -176.397264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.397264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.459739 (E_RNA) where: Base-Base interactions energy: -99.356 where: short stacking energy: -38.438 Base-Backbone interact. energy: -0.076 local terms energy: -77.027613 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -10.834 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -152.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.498224 (E_RNA) where: Base-Base interactions energy: -76.336 where: short stacking energy: -38.830 Base-Backbone interact. energy: 0.766 local terms energy: -76.928791 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -159.452411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.452411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.452411 (E_RNA) where: Base-Base interactions energy: -83.384 where: short stacking energy: -45.468 Base-Backbone interact. energy: -0.207 local terms energy: -75.861584 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -12.854 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -330.810998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.810998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.953610 (E_RNA) where: Base-Base interactions energy: -235.299 where: short stacking energy: -86.353 Base-Backbone interact. energy: 0.783 local terms energy: -96.437210 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. 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: -296.700095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.700095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.700095 (E_RNA) where: Base-Base interactions energy: -195.324 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.252 local terms energy: -101.124642 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -285.418293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.418293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.418293 (E_RNA) where: Base-Base interactions energy: -200.967 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.811 local terms energy: -83.640259 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -14.307 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: 260 Temperature: 1.050000 Total energy: -283.023303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.023303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.334171 (E_RNA) where: Base-Base interactions energy: -180.448 where: short stacking energy: -81.261 Base-Backbone interact. energy: -0.367 local terms energy: -102.518770 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -279.673623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.673623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.673623 (E_RNA) where: Base-Base interactions energy: -185.771 where: short stacking energy: -80.433 Base-Backbone interact. energy: -0.289 local terms energy: -93.613576 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -25.469 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -252.993014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.993014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.030526 (E_RNA) where: Base-Base interactions energy: -165.839 where: short stacking energy: -64.549 Base-Backbone interact. energy: -1.120 local terms energy: -86.071776 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -184.546126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.546126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.566312 (E_RNA) where: Base-Base interactions energy: -99.760 where: short stacking energy: -56.742 Base-Backbone interact. energy: 0.055 local terms energy: -84.861845 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.020 (S_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: 260 Temperature: 1.250000 Total energy: -171.058982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.058982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.085891 (E_RNA) where: Base-Base interactions energy: -98.114 where: short stacking energy: -59.227 Base-Backbone interact. energy: -0.507 local terms energy: -72.464973 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -12.198 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -150.769822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.769822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.804291 (E_RNA) where: Base-Base interactions energy: -77.275 where: short stacking energy: -42.246 Base-Backbone interact. energy: 0.923 local terms energy: -74.452463 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -152.238722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.238722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.277649 (E_RNA) where: Base-Base interactions energy: -87.760 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.215 local terms energy: -64.303051 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -331.466429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.466429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.487545 (E_RNA) where: Base-Base interactions energy: -225.130 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.713 local terms energy: -105.644859 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -285.567973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.567973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.697642 (E_RNA) where: Base-Base interactions energy: -201.002 where: short stacking energy: -71.987 Base-Backbone interact. energy: -0.668 local terms energy: -84.027814 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. 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: -304.665294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.665294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.761140 (E_RNA) where: Base-Base interactions energy: -207.616 where: short stacking energy: -75.049 Base-Backbone interact. energy: -0.613 local terms energy: -96.532250 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -276.462577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.462577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.598656 (E_RNA) where: Base-Base interactions energy: -174.072 where: short stacking energy: -62.265 Base-Backbone interact. energy: 0.333 local terms energy: -102.859852 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. 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: -244.200308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.200308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.205085 (E_RNA) where: Base-Base interactions energy: -157.282 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.744 local terms energy: -86.178735 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -12.190 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -260.560415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.560415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.865149 (E_RNA) where: Base-Base interactions energy: -162.183 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.278 local terms energy: -98.403965 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -178.448593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.448593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.490169 (E_RNA) where: Base-Base interactions energy: -95.109 where: short stacking energy: -53.861 Base-Backbone interact. energy: -0.137 local terms energy: -83.244335 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.042 (S_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: 261 Temperature: 1.250000 Total energy: -177.545814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.545814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.545814 (E_RNA) where: Base-Base interactions energy: -95.442 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.104 local terms energy: -82.000248 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -10.028 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: 261 Temperature: 1.300000 Total energy: -156.141339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.141339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.568759 (E_RNA) where: Base-Base interactions energy: -97.537 where: short stacking energy: -57.400 Base-Backbone interact. energy: -0.172 local terms energy: -58.859543 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -149.927698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.927698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.296571 (E_RNA) where: Base-Base interactions energy: -78.652 where: short stacking energy: -47.124 Base-Backbone interact. energy: -0.167 local terms energy: -71.477512 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -326.813795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.813795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.850664 (E_RNA) where: Base-Base interactions energy: -226.696 where: short stacking energy: -91.463 Base-Backbone interact. energy: -0.685 local terms energy: -99.469054 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -290.918843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.918843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.918843 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.679 local terms energy: -99.166970 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -19.098 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: 262 Temperature: 1.000000 Total energy: -292.795679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.795679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.828540 (E_RNA) where: Base-Base interactions energy: -205.874 where: short stacking energy: -77.562 Base-Backbone interact. energy: -0.567 local terms energy: -86.386942 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -271.125411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.125411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.125411 (E_RNA) where: Base-Base interactions energy: -179.696 where: short stacking energy: -67.247 Base-Backbone interact. energy: -1.615 local terms energy: -89.814331 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -18.919 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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -266.370469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.370469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.579814 (E_RNA) where: Base-Base interactions energy: -183.522 where: short stacking energy: -56.318 Base-Backbone interact. energy: -0.314 local terms energy: -82.743672 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -238.769814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.769814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.769814 (E_RNA) where: Base-Base interactions energy: -156.286 where: short stacking energy: -65.132 Base-Backbone interact. energy: -1.611 local terms energy: -80.872713 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -17.493 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: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -171.896093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.298486 (E_RNA) where: Base-Base interactions energy: -92.430 where: short stacking energy: -49.197 Base-Backbone interact. energy: -0.249 local terms energy: -79.619635 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -10.339 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -169.838610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.838610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.838610 (E_RNA) where: Base-Base interactions energy: -97.552 where: short stacking energy: -55.735 Base-Backbone interact. energy: -0.056 local terms energy: -72.230619 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -14.672 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -155.919057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.919057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.919057 (E_RNA) where: Base-Base interactions energy: -82.332 where: short stacking energy: -38.219 Base-Backbone interact. energy: -0.144 local terms energy: -73.443148 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -161.002406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.002406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.036116 (E_RNA) where: Base-Base interactions energy: -84.445 where: short stacking energy: -44.678 Base-Backbone interact. energy: 0.315 local terms energy: -76.906570 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -327.273934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.273934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.273934 (E_RNA) where: Base-Base interactions energy: -225.080 where: short stacking energy: -84.592 Base-Backbone interact. energy: -0.764 local terms energy: -101.429900 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -21.853 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -302.969451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.976597 (E_RNA) where: Base-Base interactions energy: -203.543 where: short stacking energy: -76.457 Base-Backbone interact. energy: -0.981 local terms energy: -98.452156 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -293.691129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.691129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.788206 (E_RNA) where: Base-Base interactions energy: -196.528 where: short stacking energy: -85.150 Base-Backbone interact. energy: -0.497 local terms energy: -96.763247 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.097 (S_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: 263 Temperature: 1.050000 Total energy: -281.923959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.923959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.990216 (E_RNA) where: Base-Base interactions energy: -194.832 where: short stacking energy: -66.790 Base-Backbone interact. energy: -0.305 local terms energy: -86.853154 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -256.128095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.128095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.216500 (E_RNA) where: Base-Base interactions energy: -174.695 where: short stacking energy: -71.176 Base-Backbone interact. energy: -0.232 local terms energy: -81.290347 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -272.241014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.241014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.375487 (E_RNA) where: Base-Base interactions energy: -192.001 where: short stacking energy: -69.126 Base-Backbone interact. energy: -0.518 local terms energy: -79.856400 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -167.795363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.795363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.510573 (E_RNA) where: Base-Base interactions energy: -86.548 where: short stacking energy: -42.704 Base-Backbone interact. energy: -0.310 local terms energy: -81.652374 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -153.181290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.181290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.255141 (E_RNA) where: Base-Base interactions energy: -86.507 where: short stacking energy: -46.974 Base-Backbone interact. energy: 0.597 local terms energy: -67.344989 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -151.949904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.949904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.949904 (E_RNA) where: Base-Base interactions energy: -87.568 where: short stacking energy: -45.530 Base-Backbone interact. energy: -0.158 local terms energy: -64.223024 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -167.073929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.073929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.141560 (E_RNA) where: Base-Base interactions energy: -88.890 where: short stacking energy: -53.369 Base-Backbone interact. energy: -0.243 local terms energy: -78.008482 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -328.433494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.433494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.661383 (E_RNA) where: Base-Base interactions energy: -236.541 where: short stacking energy: -77.477 Base-Backbone interact. energy: -1.089 local terms energy: -91.031190 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -304.944191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.944191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.944191 (E_RNA) where: Base-Base interactions energy: -206.569 where: short stacking energy: -84.769 Base-Backbone interact. energy: -0.635 local terms energy: -97.740469 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -22.771 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: 264 Temperature: 1.000000 Total energy: -286.907242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.907242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.907242 (E_RNA) where: Base-Base interactions energy: -197.453 where: short stacking energy: -72.234 Base-Backbone interact. energy: -0.425 local terms energy: -89.029334 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -18.503 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: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -280.399018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.399018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.655896 (E_RNA) where: Base-Base interactions energy: -188.631 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.255 local terms energy: -91.770103 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -256.749527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.749527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.749527 (E_RNA) where: Base-Base interactions energy: -179.970 where: short stacking energy: -70.649 Base-Backbone interact. energy: -0.207 local terms energy: -76.572085 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -239.857864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.857864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.208504 (E_RNA) where: Base-Base interactions energy: -156.646 where: short stacking energy: -70.462 Base-Backbone interact. energy: -0.570 local terms energy: -82.992628 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -175.573174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.573174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.582405 (E_RNA) where: Base-Base interactions energy: -109.480 where: short stacking energy: -59.619 Base-Backbone interact. energy: -0.029 local terms energy: -66.073991 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -168.715646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.715646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.025165 (E_RNA) where: Base-Base interactions energy: -92.776 where: short stacking energy: -48.334 Base-Backbone interact. energy: -0.296 local terms energy: -75.953093 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.310 (S_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: 264 Temperature: 1.300000 Total energy: -148.060497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.060497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.199491 (E_RNA) where: Base-Base interactions energy: -77.942 where: short stacking energy: -42.433 Base-Backbone interact. energy: -0.267 local terms energy: -69.990176 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.139 (S_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: 264 Temperature: 1.350000 Total energy: -137.319551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.319551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.620590 (E_RNA) where: Base-Base interactions energy: -80.259 where: short stacking energy: -37.452 Base-Backbone interact. energy: 0.824 local terms energy: -60.185644 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: 3.274 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -322.224649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.224649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.237448 (E_RNA) where: Base-Base interactions energy: -230.569 where: short stacking energy: -77.679 Base-Backbone interact. energy: 0.186 local terms energy: -91.854258 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -301.311736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.311736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.311736 (E_RNA) where: Base-Base interactions energy: -194.004 where: short stacking energy: -81.792 Base-Backbone interact. energy: -0.472 local terms energy: -106.835029 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -23.353 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: 265 Temperature: 1.000000 Total energy: -284.699075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.699075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.815791 (E_RNA) where: Base-Base interactions energy: -192.195 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.209 local terms energy: -92.412590 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -280.219800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.219800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.226770 (E_RNA) where: Base-Base interactions energy: -194.638 where: short stacking energy: -71.855 Base-Backbone interact. energy: -0.411 local terms energy: -85.177266 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -263.630969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.630969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.087202 (E_RNA) where: Base-Base interactions energy: -181.818 where: short stacking energy: -72.050 Base-Backbone interact. energy: -0.557 local terms energy: -81.711798 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -16.431 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -278.113149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.113149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.113149 (E_RNA) where: Base-Base interactions energy: -184.583 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.316 local terms energy: -93.214395 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -23.451 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -177.454774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.454774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.591775 (E_RNA) where: Base-Base interactions energy: -105.244 where: short stacking energy: -56.049 Base-Backbone interact. energy: -0.094 local terms energy: -72.254052 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.137 (S_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: 265 Temperature: 1.250000 Total energy: -156.771708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.771708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.987946 (E_RNA) where: Base-Base interactions energy: -90.980 where: short stacking energy: -55.440 Base-Backbone interact. energy: -0.088 local terms energy: -65.920508 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -1.192 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -153.797956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.797956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.826292 (E_RNA) where: Base-Base interactions energy: -86.109 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.361 local terms energy: -67.356217 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.028 (S_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: 265 Temperature: 1.350000 Total energy: -139.546017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.546017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.546017 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.090 local terms energy: -67.136574 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -5.526 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: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -298.492954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.492954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.500971 (E_RNA) where: Base-Base interactions energy: -201.635 where: short stacking energy: -80.188 Base-Backbone interact. energy: 1.586 local terms energy: -98.451459 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -313.500267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.500267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.521548 (E_RNA) where: Base-Base interactions energy: -227.856 where: short stacking energy: -72.818 Base-Backbone interact. energy: 1.153 local terms energy: -86.818898 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.021 (S_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: 266 Temperature: 1.000000 Total energy: -283.920983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.920983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.144607 (E_RNA) where: Base-Base interactions energy: -196.531 where: short stacking energy: -74.141 Base-Backbone interact. energy: -1.348 local terms energy: -86.265983 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -282.962007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.962007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.987896 (E_RNA) where: Base-Base interactions energy: -187.057 where: short stacking energy: -73.696 Base-Backbone interact. energy: -0.111 local terms energy: -95.819903 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -280.329939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.329939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.329939 (E_RNA) where: Base-Base interactions energy: -200.176 where: short stacking energy: -77.388 Base-Backbone interact. energy: -0.931 local terms energy: -79.223319 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -276.175201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.175201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.186617 (E_RNA) where: Base-Base interactions energy: -187.883 where: short stacking energy: -79.301 Base-Backbone interact. energy: -0.677 local terms energy: -87.626704 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.011 (S_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: 266 Temperature: 1.200000 Total energy: -156.355582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.355582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.855884 (E_RNA) where: Base-Base interactions energy: -82.172 where: short stacking energy: -46.235 Base-Backbone interact. energy: -0.279 local terms energy: -74.405102 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -148.586426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.586426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.606780 (E_RNA) where: Base-Base interactions energy: -88.572 where: short stacking energy: -52.012 Base-Backbone interact. energy: -0.089 local terms energy: -59.946248 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -173.163701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.163701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.163701 (E_RNA) where: Base-Base interactions energy: -103.139 where: short stacking energy: -39.986 Base-Backbone interact. energy: 0.257 local terms energy: -70.281303 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -141.440850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.440850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.538323 (E_RNA) where: Base-Base interactions energy: -81.495 where: short stacking energy: -34.373 Base-Backbone interact. energy: -0.314 local terms energy: -59.730092 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -300.914428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.914428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.999086 (E_RNA) where: Base-Base interactions energy: -201.213 where: short stacking energy: -72.919 Base-Backbone interact. energy: 0.906 local terms energy: -100.692326 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.085 (S_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: 267 Temperature: 0.950000 Total energy: -297.443819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.443819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.709326 (E_RNA) where: Base-Base interactions energy: -200.422 where: short stacking energy: -87.052 Base-Backbone interact. energy: -0.352 local terms energy: -96.934664 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.266 (S_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: 267 Temperature: 1.000000 Total energy: -320.390861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.390861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.455196 (E_RNA) where: Base-Base interactions energy: -213.717 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.277 local terms energy: -106.460848 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.064 (S_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: 267 Temperature: 1.050000 Total energy: -274.367094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.367094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.436805 (E_RNA) where: Base-Base interactions energy: -184.289 where: short stacking energy: -69.358 Base-Backbone interact. energy: 0.986 local terms energy: -91.133912 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -284.057056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.057056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.124625 (E_RNA) where: Base-Base interactions energy: -176.169 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.585 local terms energy: -107.371482 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -250.718787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.718787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.848406 (E_RNA) where: Base-Base interactions energy: -172.765 where: short stacking energy: -67.899 Base-Backbone interact. energy: 0.395 local terms energy: -78.478369 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.130 (S_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: 267 Temperature: 1.200000 Total energy: -164.279392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.279392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.409643 (E_RNA) where: Base-Base interactions energy: -88.543 where: short stacking energy: -51.177 Base-Backbone interact. energy: -0.439 local terms energy: -75.428011 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.130 (S_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: 267 Temperature: 1.250000 Total energy: -169.555731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.555731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.735271 (E_RNA) where: Base-Base interactions energy: -97.749 where: short stacking energy: -52.357 Base-Backbone interact. energy: 0.699 local terms energy: -72.684665 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -153.524695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.524695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.723875 (E_RNA) where: Base-Base interactions energy: -87.339 where: short stacking energy: -35.075 Base-Backbone interact. energy: -0.654 local terms energy: -65.731087 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: 5.308 Dist. restrs. and SS energy: 0.199 (S_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: 267 Temperature: 1.350000 Total energy: -164.550327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.550327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.656240 (E_RNA) where: Base-Base interactions energy: -94.077 where: short stacking energy: -59.469 Base-Backbone interact. energy: 0.024 local terms energy: -70.603694 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -315.774836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.774836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.908177 (E_RNA) where: Base-Base interactions energy: -220.953 where: short stacking energy: -76.661 Base-Backbone interact. energy: -0.040 local terms energy: -94.915152 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.133 (S_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: 268 Temperature: 0.950000 Total energy: -288.889012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.889012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.889012 (E_RNA) where: Base-Base interactions energy: -196.248 where: short stacking energy: -83.310 Base-Backbone interact. energy: -0.306 local terms energy: -92.335189 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -19.983 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: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -318.509003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.509003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.558514 (E_RNA) where: Base-Base interactions energy: -228.288 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.354 local terms energy: -89.916086 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.050 (S_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: -279.497552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.497552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.581093 (E_RNA) where: Base-Base interactions energy: -195.385 where: short stacking energy: -65.281 Base-Backbone interact. energy: -0.396 local terms energy: -83.800265 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -269.928264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.928264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.935533 (E_RNA) where: Base-Base interactions energy: -173.559 where: short stacking energy: -78.284 Base-Backbone interact. energy: -0.349 local terms energy: -96.027188 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -256.381370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.381370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.555039 (E_RNA) where: Base-Base interactions energy: -166.743 where: short stacking energy: -69.989 Base-Backbone interact. energy: 3.362 local terms energy: -93.174556 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.174 (S_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: 268 Temperature: 1.200000 Total energy: -173.649666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.649666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.670834 (E_RNA) where: Base-Base interactions energy: -88.526 where: short stacking energy: -49.670 Base-Backbone interact. energy: -0.087 local terms energy: -85.058235 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.021 (S_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: 268 Temperature: 1.250000 Total energy: -144.175149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.175149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.377985 (E_RNA) where: Base-Base interactions energy: -74.798 where: short stacking energy: -36.785 Base-Backbone interact. energy: -0.409 local terms energy: -69.171428 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -152.356271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.356271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.535343 (E_RNA) where: Base-Base interactions energy: -78.136 where: short stacking energy: -44.069 Base-Backbone interact. energy: -0.339 local terms energy: -74.060358 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -148.554741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.554741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.694570 (E_RNA) where: Base-Base interactions energy: -77.810 where: short stacking energy: -33.552 Base-Backbone interact. energy: -0.075 local terms energy: -70.809578 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -316.858365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.858365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.925104 (E_RNA) where: Base-Base interactions energy: -220.510 where: short stacking energy: -76.909 Base-Backbone interact. energy: -0.750 local terms energy: -95.665360 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -322.669404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.669404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.903086 (E_RNA) where: Base-Base interactions energy: -232.496 where: short stacking energy: -87.208 Base-Backbone interact. energy: -0.153 local terms energy: -90.254647 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.234 (S_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: 269 Temperature: 1.000000 Total energy: -282.400403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.400403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.481455 (E_RNA) where: Base-Base interactions energy: -192.816 where: short stacking energy: -68.116 Base-Backbone interact. energy: -0.198 local terms energy: -89.467986 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.081 (S_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: 269 Temperature: 1.050000 Total energy: -283.121093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.121093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.154322 (E_RNA) where: Base-Base interactions energy: -193.487 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.273 local terms energy: -89.393798 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.033 (S_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: 269 Temperature: 1.100000 Total energy: -271.193451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.193451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.217554 (E_RNA) where: Base-Base interactions energy: -175.919 where: short stacking energy: -71.682 Base-Backbone interact. energy: 0.138 local terms energy: -95.437085 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -279.564790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.564790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.614117 (E_RNA) where: Base-Base interactions energy: -181.701 where: short stacking energy: -86.371 Base-Backbone interact. energy: -1.035 local terms energy: -96.877415 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.049 (S_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: 269 Temperature: 1.200000 Total energy: -167.588181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.588181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.819239 (E_RNA) where: Base-Base interactions energy: -83.817 where: short stacking energy: -47.754 Base-Backbone interact. energy: 0.738 local terms energy: -84.740916 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.231 (S_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: 269 Temperature: 1.250000 Total energy: -164.841750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.841750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.234465 (E_RNA) where: Base-Base interactions energy: -88.219 where: short stacking energy: -51.565 Base-Backbone interact. energy: -0.573 local terms energy: -76.442266 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -172.532253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.532253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.553651 (E_RNA) where: Base-Base interactions energy: -94.145 where: short stacking energy: -55.349 Base-Backbone interact. energy: -1.071 local terms energy: -77.337695 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -11.793 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -153.608024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.608024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.699603 (E_RNA) where: Base-Base interactions energy: -90.194 where: short stacking energy: -46.772 Base-Backbone interact. energy: -0.210 local terms energy: -63.295937 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -325.387186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.387186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.387186 (E_RNA) where: Base-Base interactions energy: -232.458 where: short stacking energy: -76.892 Base-Backbone interact. energy: -0.747 local terms energy: -92.181520 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -316.249948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.249948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.269528 (E_RNA) where: Base-Base interactions energy: -220.674 where: short stacking energy: -81.195 Base-Backbone interact. energy: 1.284 local terms energy: -96.878888 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.020 (S_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: 270 Temperature: 1.000000 Total energy: -279.233029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.233029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.233029 (E_RNA) where: Base-Base interactions energy: -188.977 where: short stacking energy: -58.659 Base-Backbone interact. energy: -1.116 local terms energy: -89.140254 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -16.400 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: 270 Temperature: 1.050000 Total energy: -268.543590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.543590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.559060 (E_RNA) where: Base-Base interactions energy: -184.342 where: short stacking energy: -69.515 Base-Backbone interact. energy: -0.184 local terms energy: -84.033343 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -285.576684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.576684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.912583 (E_RNA) where: Base-Base interactions energy: -193.518 where: short stacking energy: -77.238 Base-Backbone interact. energy: -0.244 local terms energy: -92.150701 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -282.408672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.408672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.439916 (E_RNA) where: Base-Base interactions energy: -184.767 where: short stacking energy: -83.730 Base-Backbone interact. energy: -0.236 local terms energy: -97.436859 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.031 (S_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: 270 Temperature: 1.200000 Total energy: -186.694108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.694108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.783621 (E_RNA) where: Base-Base interactions energy: -101.321 where: short stacking energy: -60.930 Base-Backbone interact. energy: -0.005 local terms energy: -85.456947 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 0.090 (S_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: 270 Temperature: 1.250000 Total energy: -173.825134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.825134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.836085 (E_RNA) where: Base-Base interactions energy: -98.087 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.058 local terms energy: -75.691420 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -145.705238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.705238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.092176 (E_RNA) where: Base-Base interactions energy: -74.001 where: short stacking energy: -43.385 Base-Backbone interact. energy: -0.153 local terms energy: -71.938626 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.387 (S_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: 270 Temperature: 1.350000 Total energy: -153.767755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.767755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.809703 (E_RNA) where: Base-Base interactions energy: -81.850 where: short stacking energy: -44.379 Base-Backbone interact. energy: 0.611 local terms energy: -72.570932 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -321.882470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.882470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.062142 (E_RNA) where: Base-Base interactions energy: -216.776 where: short stacking energy: -76.387 Base-Backbone interact. energy: -0.929 local terms energy: -104.356309 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -321.900517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.900517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.900517 (E_RNA) where: Base-Base interactions energy: -217.937 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.639 local terms energy: -103.324706 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -291.716301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.716301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.721850 (E_RNA) where: Base-Base interactions energy: -204.103 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.270 local terms energy: -87.348638 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -281.556082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.556082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.572162 (E_RNA) where: Base-Base interactions energy: -186.710 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.767 local terms energy: -94.094459 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.016 (S_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: 271 Temperature: 1.100000 Total energy: -276.946533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.946533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.946533 (E_RNA) where: Base-Base interactions energy: -186.909 where: short stacking energy: -73.544 Base-Backbone interact. energy: 2.118 local terms energy: -92.155485 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -15.335 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -270.395188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.395188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.431611 (E_RNA) where: Base-Base interactions energy: -179.765 where: short stacking energy: -74.674 Base-Backbone interact. energy: -0.173 local terms energy: -90.492888 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.036 (S_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: 271 Temperature: 1.200000 Total energy: -172.039213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.039213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.039213 (E_RNA) where: Base-Base interactions energy: -93.611 where: short stacking energy: -53.352 Base-Backbone interact. energy: 0.564 local terms energy: -78.992958 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -8.762 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -167.733603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.733603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.783790 (E_RNA) where: Base-Base interactions energy: -89.942 where: short stacking energy: -48.325 Base-Backbone interact. energy: -0.209 local terms energy: -77.632720 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -165.211066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.211066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.291395 (E_RNA) where: Base-Base interactions energy: -85.377 where: short stacking energy: -46.885 Base-Backbone interact. energy: -0.190 local terms energy: -79.724534 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.080 (S_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: 271 Temperature: 1.350000 Total energy: -144.982085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.982085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.479448 (E_RNA) where: Base-Base interactions energy: -81.516 where: short stacking energy: -48.872 Base-Backbone interact. energy: -0.964 local terms energy: -63.000150 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -330.022765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.022765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.022765 (E_RNA) where: Base-Base interactions energy: -227.728 where: short stacking energy: -84.673 Base-Backbone interact. energy: -0.168 local terms energy: -102.126654 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -22.774 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -312.891781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.891781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.057564 (E_RNA) where: Base-Base interactions energy: -219.625 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.117 local terms energy: -93.315574 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -290.853394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.853394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.928133 (E_RNA) where: Base-Base interactions energy: -194.364 where: short stacking energy: -77.105 Base-Backbone interact. energy: -0.246 local terms energy: -96.317747 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.075 (S_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: 272 Temperature: 1.050000 Total energy: -283.132411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.132411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.156656 (E_RNA) where: Base-Base interactions energy: -189.157 where: short stacking energy: -82.086 Base-Backbone interact. energy: 0.004 local terms energy: -94.003469 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.024 (S_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: 272 Temperature: 1.100000 Total energy: -270.350454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.350454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.447200 (E_RNA) where: Base-Base interactions energy: -184.127 where: short stacking energy: -66.908 Base-Backbone interact. energy: 0.431 local terms energy: -86.751257 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -265.397642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.397642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.683327 (E_RNA) where: Base-Base interactions energy: -182.388 where: short stacking energy: -50.369 Base-Backbone interact. energy: -0.723 local terms energy: -82.572646 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.286 (S_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: 272 Temperature: 1.200000 Total energy: -182.008649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.008649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.015799 (E_RNA) where: Base-Base interactions energy: -104.565 where: short stacking energy: -54.870 Base-Backbone interact. energy: -0.393 local terms energy: -77.057829 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -169.981026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.981026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.995259 (E_RNA) where: Base-Base interactions energy: -89.302 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.894 local terms energy: -79.799455 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -153.049059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.049059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.053759 (E_RNA) where: Base-Base interactions energy: -87.677 where: short stacking energy: -43.408 Base-Backbone interact. energy: 0.002 local terms energy: -65.378147 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.005 (S_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: -166.560715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.560715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.756616 (E_RNA) where: Base-Base interactions energy: -94.062 where: short stacking energy: -42.963 Base-Backbone interact. energy: -1.374 local terms energy: -71.320416 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -326.836964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.836964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.109984 (E_RNA) where: Base-Base interactions energy: -225.737 where: short stacking energy: -86.989 Base-Backbone interact. energy: -0.888 local terms energy: -100.484256 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -321.317173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.317173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.339635 (E_RNA) where: Base-Base interactions energy: -230.048 where: short stacking energy: -83.525 Base-Backbone interact. energy: -0.276 local terms energy: -91.015036 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -291.501561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.501561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.501561 (E_RNA) where: Base-Base interactions energy: -201.945 where: short stacking energy: -69.637 Base-Backbone interact. energy: -0.334 local terms energy: -89.222427 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -13.625 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: 273 Temperature: 1.050000 Total energy: -282.799084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.799084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.799084 (E_RNA) where: Base-Base interactions energy: -192.592 where: short stacking energy: -78.730 Base-Backbone interact. energy: 0.085 local terms energy: -90.291865 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -19.250 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: 273 Temperature: 1.100000 Total energy: -276.274616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.274616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.375214 (E_RNA) where: Base-Base interactions energy: -186.050 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.999 local terms energy: -89.326243 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.101 (S_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: 273 Temperature: 1.150000 Total energy: -269.825249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.825249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.961835 (E_RNA) where: Base-Base interactions energy: -176.872 where: short stacking energy: -68.635 Base-Backbone interact. energy: -0.873 local terms energy: -92.216564 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -185.413178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.413178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.417057 (E_RNA) where: Base-Base interactions energy: -101.228 where: short stacking energy: -60.290 Base-Backbone interact. energy: -0.198 local terms energy: -83.990515 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -3.194 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -166.119667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.119667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.145722 (E_RNA) where: Base-Base interactions energy: -94.719 where: short stacking energy: -46.188 Base-Backbone interact. energy: -0.121 local terms energy: -71.306576 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -154.408476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.408476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.408476 (E_RNA) where: Base-Base interactions energy: -84.358 where: short stacking energy: -36.085 Base-Backbone interact. energy: -0.951 local terms energy: -69.099855 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -4.264 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -151.976477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.976477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.976477 (E_RNA) where: Base-Base interactions energy: -77.730 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.396 local terms energy: -73.849749 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -5.720 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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -318.823328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.823328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.836371 (E_RNA) where: Base-Base interactions energy: -226.862 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.686 local terms energy: -91.288513 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -310.190228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.190228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.230205 (E_RNA) where: Base-Base interactions energy: -223.799 where: short stacking energy: -90.080 Base-Backbone interact. energy: -1.095 local terms energy: -85.336006 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -287.338696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.338696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.359762 (E_RNA) where: Base-Base interactions energy: -186.618 where: short stacking energy: -72.002 Base-Backbone interact. energy: -0.359 local terms energy: -100.383122 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.021 (S_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: 274 Temperature: 1.050000 Total energy: -293.669276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.669276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.740504 (E_RNA) where: Base-Base interactions energy: -203.161 where: short stacking energy: -73.201 Base-Backbone interact. energy: -0.347 local terms energy: -90.232539 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. 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: -275.847556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.847556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.899564 (E_RNA) where: Base-Base interactions energy: -191.962 where: short stacking energy: -69.875 Base-Backbone interact. energy: -0.814 local terms energy: -83.123582 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.052 (S_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: 274 Temperature: 1.150000 Total energy: -281.794202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.794202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.210596 (E_RNA) where: Base-Base interactions energy: -187.329 where: short stacking energy: -80.878 Base-Backbone interact. energy: -0.328 local terms energy: -94.553802 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -200.126647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.126647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.285651 (E_RNA) where: Base-Base interactions energy: -122.544 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.038 local terms energy: -77.704340 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -170.872703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.872703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.924138 (E_RNA) where: Base-Base interactions energy: -98.825 where: short stacking energy: -45.488 Base-Backbone interact. energy: 1.271 local terms energy: -73.370396 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -168.395828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.395828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.470848 (E_RNA) where: Base-Base interactions energy: -86.498 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.720 local terms energy: -81.252962 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -155.468237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.468237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.468237 (E_RNA) where: Base-Base interactions energy: -83.224 where: short stacking energy: -44.426 Base-Backbone interact. energy: -0.204 local terms energy: -72.040215 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -2.631 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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -319.828880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.828880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.892134 (E_RNA) where: Base-Base interactions energy: -226.370 where: short stacking energy: -82.046 Base-Backbone interact. energy: 3.391 local terms energy: -96.913336 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. 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: -316.187558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.187558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.190311 (E_RNA) where: Base-Base interactions energy: -224.317 where: short stacking energy: -82.969 Base-Backbone interact. energy: -0.451 local terms energy: -91.421803 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -294.713571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.713571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.747574 (E_RNA) where: Base-Base interactions energy: -200.121 where: short stacking energy: -79.090 Base-Backbone interact. energy: -0.702 local terms energy: -93.924879 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.034 (S_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: -275.094479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.094479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.227088 (E_RNA) where: Base-Base interactions energy: -181.330 where: short stacking energy: -76.287 Base-Backbone interact. energy: -0.304 local terms energy: -93.593200 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -275.197495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.197495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.410039 (E_RNA) where: Base-Base interactions energy: -194.307 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.055 local terms energy: -81.047720 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -273.164197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.164197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.560415 (E_RNA) where: Base-Base interactions energy: -194.306 where: short stacking energy: -80.950 Base-Backbone interact. energy: -0.323 local terms energy: -78.930889 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.396 (S_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: 275 Temperature: 1.200000 Total energy: -176.475644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.475644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.496051 (E_RNA) where: Base-Base interactions energy: -100.931 where: short stacking energy: -47.759 Base-Backbone interact. energy: -0.267 local terms energy: -75.298010 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -161.798054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.798054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.083676 (E_RNA) where: Base-Base interactions energy: -97.391 where: short stacking energy: -38.202 Base-Backbone interact. energy: 1.416 local terms energy: -66.109122 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -160.862567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.862567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.877347 (E_RNA) where: Base-Base interactions energy: -86.891 where: short stacking energy: -39.699 Base-Backbone interact. energy: 0.895 local terms energy: -74.881004 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -152.352576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.352576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.372454 (E_RNA) where: Base-Base interactions energy: -88.064 where: short stacking energy: -49.558 Base-Backbone interact. energy: -0.125 local terms energy: -64.183826 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -331.136797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.136797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.136797 (E_RNA) where: Base-Base interactions energy: -235.466 where: short stacking energy: -80.770 Base-Backbone interact. energy: -0.603 local terms energy: -95.067645 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -25.122 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -321.443302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.443302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.467319 (E_RNA) where: Base-Base interactions energy: -223.840 where: short stacking energy: -84.673 Base-Backbone interact. energy: -0.057 local terms energy: -97.570208 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -282.370619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.370619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.370619 (E_RNA) where: Base-Base interactions energy: -197.805 where: short stacking energy: -77.794 Base-Backbone interact. energy: -0.923 local terms energy: -83.642913 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -14.608 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: 276 Temperature: 1.050000 Total energy: -290.118522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.118522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.219569 (E_RNA) where: Base-Base interactions energy: -196.069 where: short stacking energy: -83.320 Base-Backbone interact. energy: 0.506 local terms energy: -94.657008 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -274.007822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.007822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.126050 (E_RNA) where: Base-Base interactions energy: -182.497 where: short stacking energy: -79.794 Base-Backbone interact. energy: -0.217 local terms energy: -91.411883 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -269.741048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.741048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.741048 (E_RNA) where: Base-Base interactions energy: -181.730 where: short stacking energy: -62.775 Base-Backbone interact. energy: -0.658 local terms energy: -87.353299 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -173.301574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.301574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.554539 (E_RNA) where: Base-Base interactions energy: -97.453 where: short stacking energy: -43.870 Base-Backbone interact. energy: -0.837 local terms energy: -75.263984 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -169.983708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.983708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.056674 (E_RNA) where: Base-Base interactions energy: -97.555 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.039 local terms energy: -72.463436 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -158.817635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.817635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.902931 (E_RNA) where: Base-Base interactions energy: -78.230 where: short stacking energy: -45.547 Base-Backbone interact. energy: -0.194 local terms energy: -80.479294 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -164.037880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.037880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.120746 (E_RNA) where: Base-Base interactions energy: -95.831 where: short stacking energy: -40.996 Base-Backbone interact. energy: -0.313 local terms energy: -67.976889 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -329.543129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.543129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.600390 (E_RNA) where: Base-Base interactions energy: -224.979 where: short stacking energy: -86.077 Base-Backbone interact. energy: -0.527 local terms energy: -104.094396 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.057 (S_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: 277 Temperature: 0.950000 Total energy: -302.261914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.261914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.280735 (E_RNA) where: Base-Base interactions energy: -205.642 where: short stacking energy: -86.993 Base-Backbone interact. energy: -0.716 local terms energy: -95.922755 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -319.031188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.031188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.060142 (E_RNA) where: Base-Base interactions energy: -228.399 where: short stacking energy: -76.714 Base-Backbone interact. energy: -1.199 local terms energy: -89.461675 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -292.864546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.864546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.874539 (E_RNA) where: Base-Base interactions energy: -203.214 where: short stacking energy: -85.708 Base-Backbone interact. energy: -0.277 local terms energy: -89.383373 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -276.428194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.428194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.433031 (E_RNA) where: Base-Base interactions energy: -192.026 where: short stacking energy: -68.088 Base-Backbone interact. energy: -1.317 local terms energy: -83.089524 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -270.223639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.223639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.254259 (E_RNA) where: Base-Base interactions energy: -176.474 where: short stacking energy: -63.673 Base-Backbone interact. energy: -0.707 local terms energy: -93.073386 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.031 (S_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: 277 Temperature: 1.200000 Total energy: -178.306127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.306127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.326463 (E_RNA) where: Base-Base interactions energy: -91.612 where: short stacking energy: -49.503 Base-Backbone interact. energy: -0.140 local terms energy: -86.573765 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -11.074 Dist. restrs. and SS energy: 0.020 (S_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: 277 Temperature: 1.250000 Total energy: -173.631364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.631364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.907553 (E_RNA) where: Base-Base interactions energy: -90.934 where: short stacking energy: -58.450 Base-Backbone interact. energy: -0.362 local terms energy: -82.611496 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -162.108568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.108568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.117339 (E_RNA) where: Base-Base interactions energy: -95.892 where: short stacking energy: -53.496 Base-Backbone interact. energy: 0.931 local terms energy: -67.155854 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -147.175265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.175265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.175265 (E_RNA) where: Base-Base interactions energy: -82.016 where: short stacking energy: -44.072 Base-Backbone interact. energy: -0.799 local terms energy: -64.360367 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -5.154 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -327.491961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.491961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.491961 (E_RNA) where: Base-Base interactions energy: -225.227 where: short stacking energy: -82.526 Base-Backbone interact. energy: -0.588 local terms energy: -101.677060 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -23.493 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -289.250370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.250370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.340403 (E_RNA) where: Base-Base interactions energy: -192.837 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.327 local terms energy: -96.176219 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -285.653818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.653818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.674216 (E_RNA) where: Base-Base interactions energy: -185.226 where: short stacking energy: -77.989 Base-Backbone interact. energy: -0.259 local terms energy: -100.188549 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.020 (S_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: 278 Temperature: 1.050000 Total energy: -317.125202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.125202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.125202 (E_RNA) where: Base-Base interactions energy: -217.907 where: short stacking energy: -80.239 Base-Backbone interact. energy: -0.963 local terms energy: -98.255403 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -21.200 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -270.751250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.751250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.753229 (E_RNA) where: Base-Base interactions energy: -182.304 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.319 local terms energy: -88.130107 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -276.414738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.414738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.442505 (E_RNA) where: Base-Base interactions energy: -178.261 where: short stacking energy: -72.666 Base-Backbone interact. energy: -1.299 local terms energy: -97.883120 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 1.028 (S_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: 278 Temperature: 1.200000 Total energy: -174.134910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.134910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.134910 (E_RNA) where: Base-Base interactions energy: -86.679 where: short stacking energy: -41.895 Base-Backbone interact. energy: -0.347 local terms energy: -87.109394 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -13.633 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: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -163.348902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.348902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.768415 (E_RNA) where: Base-Base interactions energy: -91.815 where: short stacking energy: -59.542 Base-Backbone interact. energy: 1.346 local terms energy: -73.298802 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -142.677039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.677039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.526881 (E_RNA) where: Base-Base interactions energy: -70.407 where: short stacking energy: -45.110 Base-Backbone interact. energy: -0.274 local terms energy: -72.845946 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -151.924523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.924523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.924523 (E_RNA) where: Base-Base interactions energy: -74.711 where: short stacking energy: -31.122 Base-Backbone interact. energy: -0.362 local terms energy: -76.851214 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -7.898 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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -329.196108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.196108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.196108 (E_RNA) where: Base-Base interactions energy: -227.294 where: short stacking energy: -76.155 Base-Backbone interact. energy: -1.125 local terms energy: -100.777232 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -304.674622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.674622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.845468 (E_RNA) where: Base-Base interactions energy: -197.660 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.705 local terms energy: -106.480771 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.171 (S_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: -285.224459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.224459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.270157 (E_RNA) where: Base-Base interactions energy: -194.347 where: short stacking energy: -80.186 Base-Backbone interact. energy: 0.197 local terms energy: -91.120262 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.046 (S_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: 279 Temperature: 1.050000 Total energy: -309.682369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.682369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.682369 (E_RNA) where: Base-Base interactions energy: -223.038 where: short stacking energy: -75.554 Base-Backbone interact. energy: -1.696 local terms energy: -84.948149 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -15.288 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: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -271.077724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.077724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.525375 (E_RNA) where: Base-Base interactions energy: -194.094 where: short stacking energy: -64.220 Base-Backbone interact. energy: 0.343 local terms energy: -77.773928 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -267.257165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.257165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.481465 (E_RNA) where: Base-Base interactions energy: -175.458 where: short stacking energy: -64.411 Base-Backbone interact. energy: -1.329 local terms energy: -90.695205 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.224 (S_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: 279 Temperature: 1.200000 Total energy: -165.019649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.019649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.269439 (E_RNA) where: Base-Base interactions energy: -95.937 where: short stacking energy: -62.063 Base-Backbone interact. energy: 0.017 local terms energy: -69.349684 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.250 (S_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: 279 Temperature: 1.250000 Total energy: -172.994463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.994463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.162263 (E_RNA) where: Base-Base interactions energy: -110.054 where: short stacking energy: -48.494 Base-Backbone interact. energy: -1.421 local terms energy: -61.687669 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. 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: -150.079780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.079780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.206792 (E_RNA) where: Base-Base interactions energy: -87.412 where: short stacking energy: -40.471 Base-Backbone interact. energy: 2.352 local terms energy: -65.146793 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -138.201408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.201408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.339406 (E_RNA) where: Base-Base interactions energy: -75.567 where: short stacking energy: -35.883 Base-Backbone interact. energy: -0.210 local terms energy: -62.562905 where: bonds (distance) C4'-P energy: -8.763 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. 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: -337.664903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.664903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.831982 (E_RNA) where: Base-Base interactions energy: -231.259 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.532 local terms energy: -106.041092 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -306.160809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.160809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.207467 (E_RNA) where: Base-Base interactions energy: -205.402 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.114 local terms energy: -100.691181 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -316.934756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.934756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.937804 (E_RNA) where: Base-Base interactions energy: -228.331 where: short stacking energy: -84.706 Base-Backbone interact. energy: 0.350 local terms energy: -88.957029 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -273.858977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.858977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.874411 (E_RNA) where: Base-Base interactions energy: -195.631 where: short stacking energy: -74.841 Base-Backbone interact. energy: -0.679 local terms energy: -77.564383 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -295.583278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.583278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.762935 (E_RNA) where: Base-Base interactions energy: -208.449 where: short stacking energy: -72.849 Base-Backbone interact. energy: -0.772 local terms energy: -86.541609 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -263.216299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.216299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.220876 (E_RNA) where: Base-Base interactions energy: -169.775 where: short stacking energy: -69.821 Base-Backbone interact. energy: -0.237 local terms energy: -93.208718 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.005 (S_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: 280 Temperature: 1.200000 Total energy: -176.131340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.131340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.132258 (E_RNA) where: Base-Base interactions energy: -88.620 where: short stacking energy: -46.639 Base-Backbone interact. energy: -0.003 local terms energy: -87.508750 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.001 (S_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: 280 Temperature: 1.250000 Total energy: -232.625174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.625174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.772391 (E_RNA) where: Base-Base interactions energy: -166.417 where: short stacking energy: -63.269 Base-Backbone interact. energy: 0.605 local terms energy: -66.961260 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -150.794037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.794037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.794037 (E_RNA) where: Base-Base interactions energy: -84.465 where: short stacking energy: -32.024 Base-Backbone interact. energy: 1.249 local terms energy: -67.578056 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -5.478 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -170.663376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.663376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.767684 (E_RNA) where: Base-Base interactions energy: -89.884 where: short stacking energy: -52.656 Base-Backbone interact. energy: 0.452 local terms energy: -81.336070 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. 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: -334.236199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.236199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.252312 (E_RNA) where: Base-Base interactions energy: -231.289 where: short stacking energy: -78.259 Base-Backbone interact. energy: -0.651 local terms energy: -102.311934 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -323.059173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.059173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.168147 (E_RNA) where: Base-Base interactions energy: -224.155 where: short stacking energy: -87.179 Base-Backbone interact. energy: -1.079 local terms energy: -97.934263 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -298.684467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.684467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.684467 (E_RNA) where: Base-Base interactions energy: -197.885 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.940 local terms energy: -99.859326 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -25.969 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: 281 Temperature: 1.050000 Total energy: -290.296380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.296380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.299386 (E_RNA) where: Base-Base interactions energy: -194.754 where: short stacking energy: -58.129 Base-Backbone interact. energy: -0.437 local terms energy: -95.108118 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -284.941801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.941801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.076581 (E_RNA) where: Base-Base interactions energy: -193.575 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.285 local terms energy: -91.216819 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -273.795352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.795352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.236565 (E_RNA) where: Base-Base interactions energy: -177.475 where: short stacking energy: -74.959 Base-Backbone interact. energy: -0.222 local terms energy: -96.538690 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.441 (S_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: 281 Temperature: 1.200000 Total energy: -167.034535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.034535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.083268 (E_RNA) where: Base-Base interactions energy: -94.004 where: short stacking energy: -50.871 Base-Backbone interact. energy: -0.172 local terms energy: -72.907140 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.049 (S_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: 281 Temperature: 1.250000 Total energy: -241.743163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.743163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.768699 (E_RNA) where: Base-Base interactions energy: -170.189 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.512 local terms energy: -71.068401 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -182.625353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.625353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.836968 (E_RNA) where: Base-Base interactions energy: -109.634 where: short stacking energy: -53.985 Base-Backbone interact. energy: -0.772 local terms energy: -72.430842 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.212 (S_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: -168.479399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.479399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.633417 (E_RNA) where: Base-Base interactions energy: -101.887 where: short stacking energy: -48.503 Base-Backbone interact. energy: -1.113 local terms energy: -65.633418 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. 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: -329.107262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.107262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.107262 (E_RNA) where: Base-Base interactions energy: -226.744 where: short stacking energy: -83.591 Base-Backbone interact. energy: -1.451 local terms energy: -100.913087 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -315.292705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.292705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.348653 (E_RNA) where: Base-Base interactions energy: -224.373 where: short stacking energy: -78.625 Base-Backbone interact. energy: -0.692 local terms energy: -90.282992 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -278.861484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.861484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.861484 (E_RNA) where: Base-Base interactions energy: -185.018 where: short stacking energy: -77.051 Base-Backbone interact. energy: 0.373 local terms energy: -94.216450 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -18.062 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: 282 Temperature: 1.050000 Total energy: -282.729689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.729689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.069276 (E_RNA) where: Base-Base interactions energy: -197.312 where: short stacking energy: -66.354 Base-Backbone interact. energy: -0.721 local terms energy: -85.036077 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -287.508834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.508834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.666255 (E_RNA) where: Base-Base interactions energy: -193.097 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.396 local terms energy: -94.172646 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -269.806630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.806630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.886717 (E_RNA) where: Base-Base interactions energy: -191.668 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.386 local terms energy: -77.832515 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -4.492 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.080 (S_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: 282 Temperature: 1.200000 Total energy: -248.540654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.540654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.611272 (E_RNA) where: Base-Base interactions energy: -162.884 where: short stacking energy: -58.619 Base-Backbone interact. energy: -0.684 local terms energy: -85.042782 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.071 (S_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: 282 Temperature: 1.250000 Total energy: -167.823029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.823029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.823029 (E_RNA) where: Base-Base interactions energy: -94.505 where: short stacking energy: -56.958 Base-Backbone interact. energy: -0.313 local terms energy: -73.005471 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -6.322 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: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -171.554498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.554498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.654195 (E_RNA) where: Base-Base interactions energy: -100.475 where: short stacking energy: -57.141 Base-Backbone interact. energy: -0.110 local terms energy: -71.069129 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -147.105391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.105391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.216885 (E_RNA) where: Base-Base interactions energy: -82.085 where: short stacking energy: -42.745 Base-Backbone interact. energy: -0.162 local terms energy: -64.969970 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -11.146 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. 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: -331.927606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.927606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.069989 (E_RNA) where: Base-Base interactions energy: -234.148 where: short stacking energy: -88.932 Base-Backbone interact. energy: -0.649 local terms energy: -97.273769 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -322.031475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.031475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.032034 (E_RNA) where: Base-Base interactions energy: -227.301 where: short stacking energy: -76.979 Base-Backbone interact. energy: -0.738 local terms energy: -93.992479 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -288.253582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.253582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.295702 (E_RNA) where: Base-Base interactions energy: -185.702 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.050 local terms energy: -102.544509 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.042 (S_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: 283 Temperature: 1.050000 Total energy: -280.959894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.959894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.959894 (E_RNA) where: Base-Base interactions energy: -197.101 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.523 local terms energy: -83.335768 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -16.224 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: 283 Temperature: 1.100000 Total energy: -271.279717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.279717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.279717 (E_RNA) where: Base-Base interactions energy: -182.322 where: short stacking energy: -65.192 Base-Backbone interact. energy: 1.249 local terms energy: -90.207061 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -14.131 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -230.740027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.740027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.924931 (E_RNA) where: Base-Base interactions energy: -156.694 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.225 local terms energy: -74.005711 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.185 (S_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: 283 Temperature: 1.200000 Total energy: -221.227221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.227221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.580643 (E_RNA) where: Base-Base interactions energy: -146.056 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.258 local terms energy: -75.266917 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -3.277 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.353 (S_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: -176.956862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.956862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.962944 (E_RNA) where: Base-Base interactions energy: -102.084 where: short stacking energy: -60.584 Base-Backbone interact. energy: -0.121 local terms energy: -74.758546 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.006 (S_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: 283 Temperature: 1.300000 Total energy: -149.763028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.763028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.801645 (E_RNA) where: Base-Base interactions energy: -83.776 where: short stacking energy: -42.756 Base-Backbone interact. energy: -0.182 local terms energy: -65.844110 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -150.281629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.281629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.282714 (E_RNA) where: Base-Base interactions energy: -91.859 where: short stacking energy: -54.649 Base-Backbone interact. energy: -0.350 local terms energy: -58.073624 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -0.432 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -324.420061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.420061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.442880 (E_RNA) where: Base-Base interactions energy: -225.033 where: short stacking energy: -82.790 Base-Backbone interact. energy: -0.890 local terms energy: -98.519389 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -316.185321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.185321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.527139 (E_RNA) where: Base-Base interactions energy: -217.841 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.890 local terms energy: -97.796363 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -293.989270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.989270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.989270 (E_RNA) where: Base-Base interactions energy: -198.205 where: short stacking energy: -74.928 Base-Backbone interact. energy: -0.240 local terms energy: -95.544873 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -21.084 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: 284 Temperature: 1.050000 Total energy: -285.465427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465427 (E_RNA) where: Base-Base interactions energy: -193.898 where: short stacking energy: -76.390 Base-Backbone interact. energy: -0.211 local terms energy: -91.356481 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -18.540 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: 284 Temperature: 1.100000 Total energy: -278.131447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.131447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.131447 (E_RNA) where: Base-Base interactions energy: -190.365 where: short stacking energy: -65.080 Base-Backbone interact. energy: -0.412 local terms energy: -87.355106 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -11.766 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: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -237.998077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.998077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.235077 (E_RNA) where: Base-Base interactions energy: -149.340 where: short stacking energy: -63.901 Base-Backbone interact. energy: -0.117 local terms energy: -88.777617 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 0.237 (S_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: 284 Temperature: 1.200000 Total energy: -172.891315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.891315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.931698 (E_RNA) where: Base-Base interactions energy: -98.957 where: short stacking energy: -46.920 Base-Backbone interact. energy: -0.103 local terms energy: -73.871378 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -172.721938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.721938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.721938 (E_RNA) where: Base-Base interactions energy: -106.735 where: short stacking energy: -50.114 Base-Backbone interact. energy: -0.120 local terms energy: -65.866783 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -7.392 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: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -150.960484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.960484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.987711 (E_RNA) where: Base-Base interactions energy: -82.559 where: short stacking energy: -43.872 Base-Backbone interact. energy: -0.647 local terms energy: -67.782540 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.027 (S_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: 284 Temperature: 1.350000 Total energy: -154.287492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.287492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.287492 (E_RNA) where: Base-Base interactions energy: -103.751 where: short stacking energy: -39.514 Base-Backbone interact. energy: -0.153 local terms energy: -50.383414 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -1.078 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -328.051889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.051889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.051889 (E_RNA) where: Base-Base interactions energy: -233.475 where: short stacking energy: -83.017 Base-Backbone interact. energy: -1.283 local terms energy: -93.293930 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -19.664 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -331.955971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.955971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.083065 (E_RNA) where: Base-Base interactions energy: -234.419 where: short stacking energy: -84.884 Base-Backbone interact. energy: -1.303 local terms energy: -96.361154 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -301.338088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.338088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.344390 (E_RNA) where: Base-Base interactions energy: -198.295 where: short stacking energy: -79.801 Base-Backbone interact. energy: -0.309 local terms energy: -102.741081 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.006 (S_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: 285 Temperature: 1.050000 Total energy: -287.798132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.798132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.104348 (E_RNA) where: Base-Base interactions energy: -197.004 where: short stacking energy: -73.773 Base-Backbone interact. energy: 0.073 local terms energy: -91.174219 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. 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: -268.616231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.616231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.663952 (E_RNA) where: Base-Base interactions energy: -173.646 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.895 local terms energy: -94.122108 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.048 (S_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: 285 Temperature: 1.150000 Total energy: -233.439930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.439930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.686486 (E_RNA) where: Base-Base interactions energy: -148.017 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.208 local terms energy: -85.461385 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.247 (S_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: 285 Temperature: 1.200000 Total energy: -194.634641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.634641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.634641 (E_RNA) where: Base-Base interactions energy: -126.139 where: short stacking energy: -66.615 Base-Backbone interact. energy: 1.228 local terms energy: -69.723945 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -13.080 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: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -166.081338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.081338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.292154 (E_RNA) where: Base-Base interactions energy: -85.486 where: short stacking energy: -47.714 Base-Backbone interact. energy: -0.276 local terms energy: -80.529845 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -156.535193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.535193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.692072 (E_RNA) where: Base-Base interactions energy: -91.595 where: short stacking energy: -50.036 Base-Backbone interact. energy: -0.571 local terms energy: -64.525912 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.157 (S_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: 285 Temperature: 1.350000 Total energy: -137.524001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.524001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.071267 (E_RNA) where: Base-Base interactions energy: -67.018 where: short stacking energy: -30.575 Base-Backbone interact. energy: 1.114 local terms energy: -72.167746 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. 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: -329.998687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.998687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.066519 (E_RNA) where: Base-Base interactions energy: -227.667 where: short stacking energy: -83.709 Base-Backbone interact. energy: -0.424 local terms energy: -101.975327 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -319.091415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.091415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.217382 (E_RNA) where: Base-Base interactions energy: -226.506 where: short stacking energy: -74.164 Base-Backbone interact. energy: -1.426 local terms energy: -91.285279 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -293.395858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.395858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419227 (E_RNA) where: Base-Base interactions energy: -206.084 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.495 local terms energy: -86.839830 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 0.023 (S_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: 286 Temperature: 1.050000 Total energy: -279.465830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.465830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.529408 (E_RNA) where: Base-Base interactions energy: -188.746 where: short stacking energy: -79.247 Base-Backbone interact. energy: -0.296 local terms energy: -90.487878 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. 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: -276.017898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.017898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.017898 (E_RNA) where: Base-Base interactions energy: -201.693 where: short stacking energy: -71.466 Base-Backbone interact. energy: 2.137 local terms energy: -76.461993 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -14.200 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -244.156756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.156756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.332911 (E_RNA) where: Base-Base interactions energy: -164.819 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.149 local terms energy: -79.364905 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -181.082280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.082280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.326544 (E_RNA) where: Base-Base interactions energy: -102.376 where: short stacking energy: -63.254 Base-Backbone interact. energy: -0.065 local terms energy: -78.885350 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.244 (S_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: -167.735780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.735780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.879457 (E_RNA) where: Base-Base interactions energy: -95.947 where: short stacking energy: -48.444 Base-Backbone interact. energy: -1.234 local terms energy: -70.698046 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -0.510 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -160.828732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.828732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.901179 (E_RNA) where: Base-Base interactions energy: -84.873 where: short stacking energy: -45.485 Base-Backbone interact. energy: -0.105 local terms energy: -75.923748 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.072 (S_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: 286 Temperature: 1.350000 Total energy: -148.989160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.989160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.131993 (E_RNA) where: Base-Base interactions energy: -84.480 where: short stacking energy: -33.867 Base-Backbone interact. energy: -0.770 local terms energy: -63.881483 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -3.329 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. 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: -337.685030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.685030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.685030 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -86.285 Base-Backbone interact. energy: -1.038 local terms energy: -98.638644 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -26.792 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: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -321.116718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.116718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.127674 (E_RNA) where: Base-Base interactions energy: -222.881 where: short stacking energy: -68.576 Base-Backbone interact. energy: -0.620 local terms energy: -97.626943 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -290.839801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.839801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.860282 (E_RNA) where: Base-Base interactions energy: -198.185 where: short stacking energy: -73.895 Base-Backbone interact. energy: -0.796 local terms energy: -91.879212 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.020 (S_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: 287 Temperature: 1.050000 Total energy: -273.572020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.572020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.574408 (E_RNA) where: Base-Base interactions energy: -184.817 where: short stacking energy: -71.215 Base-Backbone interact. energy: -0.288 local terms energy: -88.469616 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. 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: -277.827450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.827450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889353 (E_RNA) where: Base-Base interactions energy: -194.172 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.339 local terms energy: -83.378827 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. 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: -178.039246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.039246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.132075 (E_RNA) where: Base-Base interactions energy: -99.672 where: short stacking energy: -57.053 Base-Backbone interact. energy: -0.038 local terms energy: -78.422631 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.093 (S_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: 287 Temperature: 1.200000 Total energy: -238.989940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.989940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.266881 (E_RNA) where: Base-Base interactions energy: -165.056 where: short stacking energy: -66.376 Base-Backbone interact. energy: -0.274 local terms energy: -73.936217 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.277 (S_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: 287 Temperature: 1.250000 Total energy: -161.061249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.061249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.180398 (E_RNA) where: Base-Base interactions energy: -94.005 where: short stacking energy: -52.706 Base-Backbone interact. energy: -0.630 local terms energy: -66.545551 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -167.980645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.980645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.011678 (E_RNA) where: Base-Base interactions energy: -89.966 where: short stacking energy: -47.262 Base-Backbone interact. energy: -0.406 local terms energy: -77.639930 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.031 (S_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: 287 Temperature: 1.350000 Total energy: -152.606483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.606483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.663146 (E_RNA) where: Base-Base interactions energy: -91.022 where: short stacking energy: -34.165 Base-Backbone interact. energy: 0.184 local terms energy: -61.824607 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -324.902065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.902065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.902065 (E_RNA) where: Base-Base interactions energy: -231.875 where: short stacking energy: -84.509 Base-Backbone interact. energy: 0.978 local terms energy: -94.005555 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -20.322 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -320.253847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.253847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.270950 (E_RNA) where: Base-Base interactions energy: -228.833 where: short stacking energy: -77.415 Base-Backbone interact. energy: -0.451 local terms energy: -90.987804 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -308.314717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.314717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.325232 (E_RNA) where: Base-Base interactions energy: -205.522 where: short stacking energy: -76.773 Base-Backbone interact. energy: 0.918 local terms energy: -103.721020 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.011 (S_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: 288 Temperature: 1.050000 Total energy: -277.118975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.118975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.118975 (E_RNA) where: Base-Base interactions energy: -195.917 where: short stacking energy: -74.102 Base-Backbone interact. energy: -0.399 local terms energy: -80.803485 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: -13.081 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: 288 Temperature: 1.100000 Total energy: -281.343504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.343504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.472027 (E_RNA) where: Base-Base interactions energy: -192.222 where: short stacking energy: -70.961 Base-Backbone interact. energy: -0.300 local terms energy: -88.949762 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. 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: -184.624826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.624826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.648041 (E_RNA) where: Base-Base interactions energy: -93.665 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.366 local terms energy: -90.616739 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.023 (S_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: 288 Temperature: 1.200000 Total energy: -177.997022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.997022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.246952 (E_RNA) where: Base-Base interactions energy: -100.311 where: short stacking energy: -61.535 Base-Backbone interact. energy: -0.615 local terms energy: -77.320058 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.250 (S_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: 288 Temperature: 1.250000 Total energy: -228.277384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.277384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.305964 (E_RNA) where: Base-Base interactions energy: -145.886 where: short stacking energy: -66.185 Base-Backbone interact. energy: 0.468 local terms energy: -82.887591 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.029 (S_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: 288 Temperature: 1.300000 Total energy: -181.947611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.947611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.981306 (E_RNA) where: Base-Base interactions energy: -99.443 where: short stacking energy: -50.002 Base-Backbone interact. energy: -0.344 local terms energy: -82.194037 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -149.008483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.008483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.008483 (E_RNA) where: Base-Base interactions energy: -84.754 where: short stacking energy: -40.880 Base-Backbone interact. energy: -0.331 local terms energy: -63.922523 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -6.490 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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -324.083662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.083662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.083662 (E_RNA) where: Base-Base interactions energy: -226.497 where: short stacking energy: -80.879 Base-Backbone interact. energy: -0.078 local terms energy: -97.509356 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -299.160593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.160593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.160593 (E_RNA) where: Base-Base interactions energy: -207.726 where: short stacking energy: -79.000 Base-Backbone interact. energy: -0.560 local terms energy: -90.874368 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -21.872 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: 289 Temperature: 1.000000 Total energy: -322.911584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.911584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.970407 (E_RNA) where: Base-Base interactions energy: -239.035 where: short stacking energy: -89.186 Base-Backbone interact. energy: -0.846 local terms energy: -83.089235 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -280.270007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.270007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.401565 (E_RNA) where: Base-Base interactions energy: -196.241 where: short stacking energy: -70.548 Base-Backbone interact. energy: 0.824 local terms energy: -84.985211 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.132 (S_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: 289 Temperature: 1.100000 Total energy: -277.567432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.567432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.567432 (E_RNA) where: Base-Base interactions energy: -184.097 where: short stacking energy: -61.568 Base-Backbone interact. energy: -0.412 local terms energy: -93.058567 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -197.252739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.252739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.252739 (E_RNA) where: Base-Base interactions energy: -114.456 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.436 local terms energy: -82.360961 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -16.632 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: 289 Temperature: 1.200000 Total energy: -217.133106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.133106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.133106 (E_RNA) where: Base-Base interactions energy: -137.689 where: short stacking energy: -62.076 Base-Backbone interact. energy: -0.112 local terms energy: -79.332077 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -15.218 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -223.034210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.034210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.247212 (E_RNA) where: Base-Base interactions energy: -142.729 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.518 local terms energy: -80.000552 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.213 (S_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: 289 Temperature: 1.300000 Total energy: -153.227809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.227809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.227809 (E_RNA) where: Base-Base interactions energy: -86.716 where: short stacking energy: -36.139 Base-Backbone interact. energy: 1.880 local terms energy: -68.391676 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -4.046 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -153.169238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.169238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.466847 (E_RNA) where: Base-Base interactions energy: -71.526 where: short stacking energy: -38.104 Base-Backbone interact. energy: -0.008 local terms energy: -81.932840 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -326.730967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.730967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.759423 (E_RNA) where: Base-Base interactions energy: -228.963 where: short stacking energy: -78.732 Base-Backbone interact. energy: -0.362 local terms energy: -97.434975 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -299.203677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.203677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.230227 (E_RNA) where: Base-Base interactions energy: -195.880 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.621 local terms energy: -102.729343 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -324.712931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.712931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.789623 (E_RNA) where: Base-Base interactions energy: -222.816 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.670 local terms energy: -101.304141 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -286.709103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.709103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.709103 (E_RNA) where: Base-Base interactions energy: -190.473 where: short stacking energy: -77.600 Base-Backbone interact. energy: -0.356 local terms energy: -95.880160 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -18.901 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -282.281736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.281736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.281736 (E_RNA) where: Base-Base interactions energy: -205.828 where: short stacking energy: -76.666 Base-Backbone interact. energy: -0.321 local terms energy: -76.132439 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -186.097383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.097383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.128592 (E_RNA) where: Base-Base interactions energy: -111.414 where: short stacking energy: -48.809 Base-Backbone interact. energy: -1.461 local terms energy: -73.253589 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -246.217573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.217573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.384173 (E_RNA) where: Base-Base interactions energy: -158.336 where: short stacking energy: -68.579 Base-Backbone interact. energy: -0.197 local terms energy: -87.851253 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -205.741503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.741503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.741503 (E_RNA) where: Base-Base interactions energy: -124.455 where: short stacking energy: -49.228 Base-Backbone interact. energy: -0.027 local terms energy: -81.259644 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -13.439 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -152.477084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.477084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.477084 (E_RNA) where: Base-Base interactions energy: -89.653 where: short stacking energy: -46.451 Base-Backbone interact. energy: -0.167 local terms energy: -62.657409 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -144.919750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.919750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.994663 (E_RNA) where: Base-Base interactions energy: -78.097 where: short stacking energy: -41.488 Base-Backbone interact. energy: 1.750 local terms energy: -68.647614 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -327.123622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.123622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.134601 (E_RNA) where: Base-Base interactions energy: -229.633 where: short stacking energy: -85.888 Base-Backbone interact. energy: -0.404 local terms energy: -97.098073 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -333.833807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.833807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.833807 (E_RNA) where: Base-Base interactions energy: -231.600 where: short stacking energy: -83.886 Base-Backbone interact. energy: 0.467 local terms energy: -102.701414 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -295.221408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.221408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.221408 (E_RNA) where: Base-Base interactions energy: -201.124 where: short stacking energy: -73.802 Base-Backbone interact. energy: -0.673 local terms energy: -93.424108 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -24.575 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: 291 Temperature: 1.050000 Total energy: -285.897974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.897974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.981010 (E_RNA) where: Base-Base interactions energy: -188.173 where: short stacking energy: -80.255 Base-Backbone interact. energy: 0.248 local terms energy: -98.056100 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. 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: -273.958652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.958652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.007810 (E_RNA) where: Base-Base interactions energy: -188.899 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.969 local terms energy: -84.140166 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.049 (S_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: 291 Temperature: 1.150000 Total energy: -252.975019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.975019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.996019 (E_RNA) where: Base-Base interactions energy: -163.136 where: short stacking energy: -71.699 Base-Backbone interact. energy: 1.725 local terms energy: -91.584758 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.021 (S_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: 291 Temperature: 1.200000 Total energy: -168.252553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.252553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.299409 (E_RNA) where: Base-Base interactions energy: -94.797 where: short stacking energy: -49.101 Base-Backbone interact. energy: -0.177 local terms energy: -73.325214 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -160.241384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.241384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.527795 (E_RNA) where: Base-Base interactions energy: -84.550 where: short stacking energy: -50.477 Base-Backbone interact. energy: -0.221 local terms energy: -75.756845 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -165.076649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.076649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.231881 (E_RNA) where: Base-Base interactions energy: -94.339 where: short stacking energy: -46.297 Base-Backbone interact. energy: -0.345 local terms energy: -70.548210 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.155 (S_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: 291 Temperature: 1.350000 Total energy: -167.048603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.048603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.050305 (E_RNA) where: Base-Base interactions energy: -91.970 where: short stacking energy: -45.536 Base-Backbone interact. energy: -0.160 local terms energy: -74.919742 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -328.631966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.631966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.710087 (E_RNA) where: Base-Base interactions energy: -233.009 where: short stacking energy: -79.393 Base-Backbone interact. energy: -0.468 local terms energy: -95.233014 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -318.940598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.940598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.947606 (E_RNA) where: Base-Base interactions energy: -220.252 where: short stacking energy: -77.117 Base-Backbone interact. energy: -1.833 local terms energy: -96.862860 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -279.977177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.977177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.213633 (E_RNA) where: Base-Base interactions energy: -186.018 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.257 local terms energy: -93.938059 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.236 (S_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: 292 Temperature: 1.050000 Total energy: -289.451701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.451701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.488702 (E_RNA) where: Base-Base interactions energy: -189.749 where: short stacking energy: -78.811 Base-Backbone interact. energy: -0.294 local terms energy: -99.445897 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. 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: -266.777402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.777402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.777402 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -65.168 Base-Backbone interact. energy: 1.306 local terms energy: -92.910109 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -20.152 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -263.123296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.123296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.132348 (E_RNA) where: Base-Base interactions energy: -179.691 where: short stacking energy: -67.357 Base-Backbone interact. energy: -0.328 local terms energy: -83.113160 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.009 (S_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: -171.971556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.971556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.037094 (E_RNA) where: Base-Base interactions energy: -105.162 where: short stacking energy: -46.639 Base-Backbone interact. energy: 0.345 local terms energy: -67.220497 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -166.210146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.210146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.396153 (E_RNA) where: Base-Base interactions energy: -92.363 where: short stacking energy: -53.342 Base-Backbone interact. energy: -0.193 local terms energy: -73.839636 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.186 (S_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: 292 Temperature: 1.300000 Total energy: -168.673074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.673074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.788255 (E_RNA) where: Base-Base interactions energy: -91.760 where: short stacking energy: -43.666 Base-Backbone interact. energy: -1.442 local terms energy: -75.586243 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.115 (S_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: 292 Temperature: 1.350000 Total energy: -147.288402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.288402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.177386 (E_RNA) where: Base-Base interactions energy: -87.079 where: short stacking energy: -47.803 Base-Backbone interact. energy: -0.081 local terms energy: -64.018195 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -327.401187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.401187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.401187 (E_RNA) where: Base-Base interactions energy: -230.124 where: short stacking energy: -82.123 Base-Backbone interact. energy: 0.707 local terms energy: -97.984497 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -292.853555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.853555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.861868 (E_RNA) where: Base-Base interactions energy: -200.018 where: short stacking energy: -81.997 Base-Backbone interact. energy: -0.428 local terms energy: -92.415490 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -310.989698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.989698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.147599 (E_RNA) where: Base-Base interactions energy: -219.936 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.987 local terms energy: -90.223758 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.158 (S_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: -289.483344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.483344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.870915 (E_RNA) where: Base-Base interactions energy: -198.437 where: short stacking energy: -74.056 Base-Backbone interact. energy: -0.507 local terms energy: -90.927145 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.388 (S_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: 293 Temperature: 1.100000 Total energy: -266.952193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.952193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.962098 (E_RNA) where: Base-Base interactions energy: -188.199 where: short stacking energy: -69.983 Base-Backbone interact. energy: -0.414 local terms energy: -78.348756 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.010 (S_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: 293 Temperature: 1.150000 Total energy: -282.453967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.453967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.453967 (E_RNA) where: Base-Base interactions energy: -189.665 where: short stacking energy: -74.715 Base-Backbone interact. energy: -0.165 local terms energy: -92.624033 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -17.423 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -162.440237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.440237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.533901 (E_RNA) where: Base-Base interactions energy: -85.956 where: short stacking energy: -51.268 Base-Backbone interact. energy: -0.193 local terms energy: -76.385086 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -160.723244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.723244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.791258 (E_RNA) where: Base-Base interactions energy: -87.687 where: short stacking energy: -47.727 Base-Backbone interact. energy: -0.260 local terms energy: -72.844653 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.068 (S_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: 293 Temperature: 1.300000 Total energy: -161.294435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.294435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.377414 (E_RNA) where: Base-Base interactions energy: -85.976 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.133 local terms energy: -75.268610 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.083 (S_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: 293 Temperature: 1.350000 Total energy: -154.146329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.146329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.179787 (E_RNA) where: Base-Base interactions energy: -81.693 where: short stacking energy: -43.291 Base-Backbone interact. energy: -0.281 local terms energy: -72.206107 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -322.821283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.821283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.821283 (E_RNA) where: Base-Base interactions energy: -223.545 where: short stacking energy: -81.219 Base-Backbone interact. energy: 0.080 local terms energy: -99.356584 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -295.234072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.234072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.265209 (E_RNA) where: Base-Base interactions energy: -204.743 where: short stacking energy: -79.664 Base-Backbone interact. energy: -0.228 local terms energy: -90.294589 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.031 (S_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: 294 Temperature: 1.000000 Total energy: -307.477240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.477240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.492283 (E_RNA) where: Base-Base interactions energy: -212.010 where: short stacking energy: -86.381 Base-Backbone interact. energy: -1.123 local terms energy: -94.358997 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -311.530496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.530496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.530496 (E_RNA) where: Base-Base interactions energy: -220.577 where: short stacking energy: -79.924 Base-Backbone interact. energy: -0.380 local terms energy: -90.573311 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -17.232 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -279.455950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.455950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.512985 (E_RNA) where: Base-Base interactions energy: -197.960 where: short stacking energy: -67.391 Base-Backbone interact. energy: 2.817 local terms energy: -84.370318 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -284.580452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.580452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.602739 (E_RNA) where: Base-Base interactions energy: -195.944 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.791 local terms energy: -87.867908 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.022 (S_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: 294 Temperature: 1.200000 Total energy: -178.547755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.547755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.721106 (E_RNA) where: Base-Base interactions energy: -94.024 where: short stacking energy: -59.566 Base-Backbone interact. energy: -0.266 local terms energy: -84.431064 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.173 (S_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: 294 Temperature: 1.250000 Total energy: -164.497621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.497621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.584913 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -33.475 Base-Backbone interact. energy: -0.441 local terms energy: -56.231158 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -157.222169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.222169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.293611 (E_RNA) where: Base-Base interactions energy: -86.542 where: short stacking energy: -48.504 Base-Backbone interact. energy: -0.256 local terms energy: -70.496214 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.071 (S_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: 294 Temperature: 1.350000 Total energy: -168.466918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.466918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.479042 (E_RNA) where: Base-Base interactions energy: -98.421 where: short stacking energy: -53.491 Base-Backbone interact. energy: -0.296 local terms energy: -69.761269 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -331.740067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.740067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.963393 (E_RNA) where: Base-Base interactions energy: -229.762 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.968 local terms energy: -101.233223 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.223 (S_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: 295 Temperature: 0.950000 Total energy: -295.160725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.160725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.160725 (E_RNA) where: Base-Base interactions energy: -195.151 where: short stacking energy: -74.791 Base-Backbone interact. energy: -1.122 local terms energy: -98.888157 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -273.998988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.998988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.138241 (E_RNA) where: Base-Base interactions energy: -185.886 where: short stacking energy: -67.382 Base-Backbone interact. energy: 0.247 local terms energy: -88.499419 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -304.048518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.048518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.101874 (E_RNA) where: Base-Base interactions energy: -210.912 where: short stacking energy: -76.277 Base-Backbone interact. energy: -0.422 local terms energy: -92.768046 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.053 (S_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: 295 Temperature: 1.100000 Total energy: -277.387117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.387117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.387117 (E_RNA) where: Base-Base interactions energy: -188.921 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.208 local terms energy: -88.258732 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -20.416 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: 295 Temperature: 1.150000 Total energy: -164.593299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.593299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.700063 (E_RNA) where: Base-Base interactions energy: -83.292 where: short stacking energy: -47.421 Base-Backbone interact. energy: -0.177 local terms energy: -81.231122 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -269.684840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.684840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.771840 (E_RNA) where: Base-Base interactions energy: -181.904 where: short stacking energy: -84.094 Base-Backbone interact. energy: -0.442 local terms energy: -87.426197 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.087 (S_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: 295 Temperature: 1.250000 Total energy: -167.775201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.775201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.789262 (E_RNA) where: Base-Base interactions energy: -94.434 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.098 local terms energy: -73.256991 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.014 (S_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: 295 Temperature: 1.300000 Total energy: -190.986290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.986290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.040810 (E_RNA) where: Base-Base interactions energy: -124.104 where: short stacking energy: -39.829 Base-Backbone interact. energy: -0.317 local terms energy: -66.619831 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.055 (S_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: 295 Temperature: 1.350000 Total energy: -145.876136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.876136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.890932 (E_RNA) where: Base-Base interactions energy: -87.852 where: short stacking energy: -34.215 Base-Backbone interact. energy: -0.286 local terms energy: -57.752287 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. 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: -337.583140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.583140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.583335 (E_RNA) where: Base-Base interactions energy: -235.370 where: short stacking energy: -84.378 Base-Backbone interact. energy: -0.345 local terms energy: -101.867778 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -22.637 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -310.578677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.578677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.660599 (E_RNA) where: Base-Base interactions energy: -204.163 where: short stacking energy: -96.736 Base-Backbone interact. energy: -0.404 local terms energy: -106.092844 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -311.366380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.366380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.409144 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -73.755 Base-Backbone interact. energy: -1.123 local terms energy: -94.194986 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.043 (S_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: 296 Temperature: 1.050000 Total energy: -276.425446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.425446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.425446 (E_RNA) where: Base-Base interactions energy: -183.882 where: short stacking energy: -71.119 Base-Backbone interact. energy: -0.818 local terms energy: -91.725503 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -20.475 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -280.017453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.017453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.108236 (E_RNA) where: Base-Base interactions energy: -191.975 where: short stacking energy: -69.713 Base-Backbone interact. energy: -0.233 local terms energy: -87.900301 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.091 (S_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: 296 Temperature: 1.150000 Total energy: -167.320008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.320008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.491913 (E_RNA) where: Base-Base interactions energy: -87.903 where: short stacking energy: -51.802 Base-Backbone interact. energy: -1.135 local terms energy: -78.453303 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.172 (S_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: 296 Temperature: 1.200000 Total energy: -264.701837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.701837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.716295 (E_RNA) where: Base-Base interactions energy: -183.901 where: short stacking energy: -77.591 Base-Backbone interact. energy: 1.782 local terms energy: -82.597278 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -9.554 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.014 (S_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: 296 Temperature: 1.250000 Total energy: -177.497965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.497965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.513361 (E_RNA) where: Base-Base interactions energy: -103.007 where: short stacking energy: -49.249 Base-Backbone interact. energy: -0.383 local terms energy: -74.123459 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.015 (S_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: 296 Temperature: 1.300000 Total energy: -176.429327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.429327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.023228 (E_RNA) where: Base-Base interactions energy: -108.080 where: short stacking energy: -43.073 Base-Backbone interact. energy: -0.138 local terms energy: -68.805325 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.594 (S_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: 296 Temperature: 1.350000 Total energy: -142.674907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.674907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.829352 (E_RNA) where: Base-Base interactions energy: -87.167 where: short stacking energy: -38.074 Base-Backbone interact. energy: -0.136 local terms energy: -55.525878 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. 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: -327.552890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.552890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.756308 (E_RNA) where: Base-Base interactions energy: -237.977 where: short stacking energy: -82.495 Base-Backbone interact. energy: -0.540 local terms energy: -89.239314 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -332.800442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.800442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.952373 (E_RNA) where: Base-Base interactions energy: -231.992 where: short stacking energy: -90.762 Base-Backbone interact. energy: -0.596 local terms energy: -100.364243 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.152 (S_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: 297 Temperature: 1.000000 Total energy: -293.328556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.328556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.400243 (E_RNA) where: Base-Base interactions energy: -194.349 where: short stacking energy: -88.585 Base-Backbone interact. energy: -0.315 local terms energy: -98.736448 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.072 (S_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: 297 Temperature: 1.050000 Total energy: -271.967906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.967906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.043466 (E_RNA) where: Base-Base interactions energy: -190.305 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.491 local terms energy: -81.247373 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.076 (S_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: 297 Temperature: 1.100000 Total energy: -275.356376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.356376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.356376 (E_RNA) where: Base-Base interactions energy: -191.463 where: short stacking energy: -76.994 Base-Backbone interact. energy: -0.443 local terms energy: -83.450393 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -19.640 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -270.487088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.487088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.487088 (E_RNA) where: Base-Base interactions energy: -180.584 where: short stacking energy: -56.621 Base-Backbone interact. energy: -0.348 local terms energy: -89.555967 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -14.082 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -188.021008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.021008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.080342 (E_RNA) where: Base-Base interactions energy: -104.941 where: short stacking energy: -62.663 Base-Backbone interact. energy: -0.220 local terms energy: -82.919269 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.059 (S_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: -188.025386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.025386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.181276 (E_RNA) where: Base-Base interactions energy: -118.199 where: short stacking energy: -57.323 Base-Backbone interact. energy: -1.005 local terms energy: -68.977011 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.156 (S_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: 297 Temperature: 1.300000 Total energy: -167.097908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.097908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.395593 (E_RNA) where: Base-Base interactions energy: -91.000 where: short stacking energy: -52.872 Base-Backbone interact. energy: -0.027 local terms energy: -76.368171 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.298 (S_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: 297 Temperature: 1.350000 Total energy: -156.686439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.686439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.857328 (E_RNA) where: Base-Base interactions energy: -82.985 where: short stacking energy: -36.791 Base-Backbone interact. energy: 3.791 local terms energy: -77.663781 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. 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: -322.293544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.293544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.293544 (E_RNA) where: Base-Base interactions energy: -220.416 where: short stacking energy: -77.272 Base-Backbone interact. energy: -0.626 local terms energy: -101.251957 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -22.022 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -320.174890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.174890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.174890 (E_RNA) where: Base-Base interactions energy: -227.896 where: short stacking energy: -74.769 Base-Backbone interact. energy: -1.710 local terms energy: -90.569115 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -18.315 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: 298 Temperature: 1.000000 Total energy: -307.952228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.952228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.001371 (E_RNA) where: Base-Base interactions energy: -212.166 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.622 local terms energy: -95.213292 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.049 (S_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: 298 Temperature: 1.050000 Total energy: -292.097476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.097476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.097476 (E_RNA) where: Base-Base interactions energy: -197.477 where: short stacking energy: -76.985 Base-Backbone interact. energy: -0.316 local terms energy: -94.304833 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -19.796 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: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -285.222166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.222166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.274309 (E_RNA) where: Base-Base interactions energy: -191.244 where: short stacking energy: -85.906 Base-Backbone interact. energy: -0.459 local terms energy: -93.571297 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -271.966219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.966219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.026747 (E_RNA) where: Base-Base interactions energy: -186.581 where: short stacking energy: -80.828 Base-Backbone interact. energy: 0.486 local terms energy: -85.931679 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -167.283347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.283347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.841429 (E_RNA) where: Base-Base interactions energy: -87.983 where: short stacking energy: -53.207 Base-Backbone interact. energy: -1.664 local terms energy: -78.194387 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -177.454584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.454584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.463482 (E_RNA) where: Base-Base interactions energy: -104.882 where: short stacking energy: -57.212 Base-Backbone interact. energy: -0.142 local terms energy: -72.439288 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.009 (S_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: 298 Temperature: 1.300000 Total energy: -160.301389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.301389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.338708 (E_RNA) where: Base-Base interactions energy: -88.930 where: short stacking energy: -44.153 Base-Backbone interact. energy: -0.451 local terms energy: -70.957473 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -159.740133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.740133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.740133 (E_RNA) where: Base-Base interactions energy: -93.791 where: short stacking energy: -45.742 Base-Backbone interact. energy: -0.269 local terms energy: -65.679879 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -3.347 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: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -334.713690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.713690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.733376 (E_RNA) where: Base-Base interactions energy: -234.941 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.424 local terms energy: -99.368486 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -322.571459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.571459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.571459 (E_RNA) where: Base-Base interactions energy: -222.921 where: short stacking energy: -78.513 Base-Backbone interact. energy: -1.200 local terms energy: -98.450458 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -18.174 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: 299 Temperature: 1.000000 Total energy: -293.871249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.871249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.871249 (E_RNA) where: Base-Base interactions energy: -201.114 where: short stacking energy: -82.207 Base-Backbone interact. energy: -0.403 local terms energy: -92.353790 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -22.671 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: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -282.514633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.514633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.522245 (E_RNA) where: Base-Base interactions energy: -184.502 where: short stacking energy: -79.977 Base-Backbone interact. energy: -0.356 local terms energy: -97.664094 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.008 (S_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: 299 Temperature: 1.100000 Total energy: -282.015502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.015502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.022856 (E_RNA) where: Base-Base interactions energy: -183.461 where: short stacking energy: -78.800 Base-Backbone interact. energy: 0.084 local terms energy: -98.645934 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -257.052424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.052424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.264864 (E_RNA) where: Base-Base interactions energy: -175.308 where: short stacking energy: -72.725 Base-Backbone interact. energy: -0.333 local terms energy: -81.624034 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -175.657523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.657523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.776581 (E_RNA) where: Base-Base interactions energy: -93.871 where: short stacking energy: -62.111 Base-Backbone interact. energy: -1.078 local terms energy: -80.827700 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -190.806319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.806319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.810196 (E_RNA) where: Base-Base interactions energy: -115.952 where: short stacking energy: -52.221 Base-Backbone interact. energy: -0.105 local terms energy: -74.753251 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -161.908839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.908839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.965131 (E_RNA) where: Base-Base interactions energy: -89.705 where: short stacking energy: -45.164 Base-Backbone interact. energy: 0.255 local terms energy: -72.514938 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -150.842807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.842807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.915658 (E_RNA) where: Base-Base interactions energy: -83.425 where: short stacking energy: -43.328 Base-Backbone interact. energy: -0.211 local terms energy: -67.280413 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. 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: -324.872637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.872637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.885333 (E_RNA) where: Base-Base interactions energy: -223.877 where: short stacking energy: -83.999 Base-Backbone interact. energy: -1.181 local terms energy: -99.827783 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -323.512673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.512673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.565897 (E_RNA) where: Base-Base interactions energy: -222.710 where: short stacking energy: -81.503 Base-Backbone interact. energy: -0.724 local terms energy: -100.131439 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.053 (S_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: 300 Temperature: 1.000000 Total energy: -291.288846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.288846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.313527 (E_RNA) where: Base-Base interactions energy: -192.993 where: short stacking energy: -85.768 Base-Backbone interact. energy: 3.282 local terms energy: -101.601853 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. 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: -259.894568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.894568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.906724 (E_RNA) where: Base-Base interactions energy: -181.018 where: short stacking energy: -67.335 Base-Backbone interact. energy: 0.868 local terms energy: -79.757483 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -272.972204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.972204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.972224 (E_RNA) where: Base-Base interactions energy: -192.972 where: short stacking energy: -65.002 Base-Backbone interact. energy: 0.347 local terms energy: -80.346513 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -12.209 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -267.791196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.791196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.080131 (E_RNA) where: Base-Base interactions energy: -168.509 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.202 local terms energy: -99.368653 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.289 (S_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: 300 Temperature: 1.200000 Total energy: -170.856957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.856957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.964674 (E_RNA) where: Base-Base interactions energy: -98.616 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.250 local terms energy: -72.097997 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.108 (S_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: 300 Temperature: 1.250000 Total energy: -151.495198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.495198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.673617 (E_RNA) where: Base-Base interactions energy: -73.495 where: short stacking energy: -43.368 Base-Backbone interact. energy: -0.641 local terms energy: -77.537562 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -9.750 Dist. restrs. and SS energy: 0.178 (S_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: 300 Temperature: 1.300000 Total energy: -148.728915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.728915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.774549 (E_RNA) where: Base-Base interactions energy: -81.592 where: short stacking energy: -44.015 Base-Backbone interact. energy: -0.235 local terms energy: -66.947618 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -158.063066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.063066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.203733 (E_RNA) where: Base-Base interactions energy: -88.242 where: short stacking energy: -46.950 Base-Backbone interact. energy: -0.172 local terms energy: -69.789813 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. 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: -324.148789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.148789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.165548 (E_RNA) where: Base-Base interactions energy: -226.238 where: short stacking energy: -80.698 Base-Backbone interact. energy: 1.142 local terms energy: -99.069757 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -321.948663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.948663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.958018 (E_RNA) where: Base-Base interactions energy: -223.326 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.801 local terms energy: -97.830999 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.009 (S_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: 301 Temperature: 1.000000 Total energy: -291.719574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.719574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.719574 (E_RNA) where: Base-Base interactions energy: -198.268 where: short stacking energy: -70.429 Base-Backbone interact. energy: -0.631 local terms energy: -92.820809 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -21.062 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: 301 Temperature: 1.050000 Total energy: -280.852425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.852425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.852425 (E_RNA) where: Base-Base interactions energy: -193.590 where: short stacking energy: -60.538 Base-Backbone interact. energy: -1.054 local terms energy: -86.208840 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -15.183 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -275.233520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.233520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.292341 (E_RNA) where: Base-Base interactions energy: -190.256 where: short stacking energy: -74.149 Base-Backbone interact. energy: 0.460 local terms energy: -85.495777 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.059 (S_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: 301 Temperature: 1.150000 Total energy: -269.135856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.135856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.237221 (E_RNA) where: Base-Base interactions energy: -180.332 where: short stacking energy: -72.004 Base-Backbone interact. energy: -0.315 local terms energy: -88.589330 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.101 (S_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: 301 Temperature: 1.200000 Total energy: -191.002799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.002799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.065414 (E_RNA) where: Base-Base interactions energy: -123.198 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.123 local terms energy: -67.743940 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -155.619265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.619265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.844750 (E_RNA) where: Base-Base interactions energy: -75.138 where: short stacking energy: -42.302 Base-Backbone interact. energy: -0.090 local terms energy: -80.616708 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -162.605729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.605729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.636399 (E_RNA) where: Base-Base interactions energy: -84.211 where: short stacking energy: -40.843 Base-Backbone interact. energy: -0.034 local terms energy: -78.391500 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -146.800231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.800231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.981474 (E_RNA) where: Base-Base interactions energy: -82.620 where: short stacking energy: -39.050 Base-Backbone interact. energy: 0.832 local terms energy: -65.193301 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -330.480009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.480009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.491339 (E_RNA) where: Base-Base interactions energy: -227.001 where: short stacking energy: -83.830 Base-Backbone interact. energy: -0.461 local terms energy: -103.029488 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. 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: -324.400185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.400185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.400535 (E_RNA) where: Base-Base interactions energy: -225.692 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.209 local terms energy: -98.499763 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -22.520 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: 302 Temperature: 1.000000 Total energy: -301.151468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.151468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.151468 (E_RNA) where: Base-Base interactions energy: -205.801 where: short stacking energy: -75.556 Base-Backbone interact. energy: -1.469 local terms energy: -93.881618 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -16.530 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: 302 Temperature: 1.050000 Total energy: -284.433761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.433761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.567697 (E_RNA) where: Base-Base interactions energy: -192.696 where: short stacking energy: -83.299 Base-Backbone interact. energy: -0.908 local terms energy: -90.963072 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -270.355921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.355921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.419381 (E_RNA) where: Base-Base interactions energy: -183.786 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.136 local terms energy: -86.497791 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.063 (S_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: 302 Temperature: 1.150000 Total energy: -266.654608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.654608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.654608 (E_RNA) where: Base-Base interactions energy: -186.993 where: short stacking energy: -72.519 Base-Backbone interact. energy: -0.792 local terms energy: -78.869720 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -194.080282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.080282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.343699 (E_RNA) where: Base-Base interactions energy: -124.934 where: short stacking energy: -51.921 Base-Backbone interact. energy: 0.716 local terms energy: -70.125547 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -177.504778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.504778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.560240 (E_RNA) where: Base-Base interactions energy: -90.486 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.416 local terms energy: -86.657555 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. 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: -165.648517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.648517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.899311 (E_RNA) where: Base-Base interactions energy: -93.780 where: short stacking energy: -47.221 Base-Backbone interact. energy: 0.368 local terms energy: -72.486720 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -9.547 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -160.214631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.214631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.252389 (E_RNA) where: Base-Base interactions energy: -99.256 where: short stacking energy: -51.715 Base-Backbone interact. energy: 1.470 local terms energy: -62.466289 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -328.902401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.902401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.949093 (E_RNA) where: Base-Base interactions energy: -231.151 where: short stacking energy: -88.179 Base-Backbone interact. energy: -0.699 local terms energy: -97.099162 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. 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: -317.166772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.166772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.166772 (E_RNA) where: Base-Base interactions energy: -222.985 where: short stacking energy: -76.801 Base-Backbone interact. energy: -0.270 local terms energy: -93.912404 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -17.576 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: 303 Temperature: 1.000000 Total energy: -302.905419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.905419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.911909 (E_RNA) where: Base-Base interactions energy: -196.713 where: short stacking energy: -89.867 Base-Backbone interact. energy: -0.635 local terms energy: -105.564595 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -285.900745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.900745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.933007 (E_RNA) where: Base-Base interactions energy: -198.019 where: short stacking energy: -81.907 Base-Backbone interact. energy: 0.679 local terms energy: -88.592836 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -274.216266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.216266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.216266 (E_RNA) where: Base-Base interactions energy: -192.985 where: short stacking energy: -74.903 Base-Backbone interact. energy: -0.922 local terms energy: -80.309671 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -18.999 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -245.411197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.411197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.411197 (E_RNA) where: Base-Base interactions energy: -155.869 where: short stacking energy: -72.160 Base-Backbone interact. energy: -0.348 local terms energy: -89.194724 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -190.467577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.467577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.500061 (E_RNA) where: Base-Base interactions energy: -109.782 where: short stacking energy: -61.750 Base-Backbone interact. energy: -0.239 local terms energy: -80.479396 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -8.741 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.032 (S_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: 303 Temperature: 1.250000 Total energy: -170.582143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.582143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.788205 (E_RNA) where: Base-Base interactions energy: -92.255 where: short stacking energy: -50.030 Base-Backbone interact. energy: -0.147 local terms energy: -78.385566 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -167.715723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.715723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.023709 (E_RNA) where: Base-Base interactions energy: -93.819 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.692 local terms energy: -73.512452 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -151.381169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.381169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.468294 (E_RNA) where: Base-Base interactions energy: -79.068 where: short stacking energy: -45.591 Base-Backbone interact. energy: -0.361 local terms energy: -72.039503 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -321.771278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.771278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.771278 (E_RNA) where: Base-Base interactions energy: -224.579 where: short stacking energy: -74.594 Base-Backbone interact. energy: -0.391 local terms energy: -96.800989 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -21.670 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -325.082860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.082860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.082860 (E_RNA) where: Base-Base interactions energy: -233.965 where: short stacking energy: -86.522 Base-Backbone interact. energy: -1.265 local terms energy: -89.853021 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -302.571637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.571637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.571637 (E_RNA) where: Base-Base interactions energy: -200.499 where: short stacking energy: -85.936 Base-Backbone interact. energy: -0.203 local terms energy: -101.870099 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -24.970 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: 304 Temperature: 1.050000 Total energy: -268.341920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.341920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.474957 (E_RNA) where: Base-Base interactions energy: -179.814 where: short stacking energy: -69.183 Base-Backbone interact. energy: -0.990 local terms energy: -87.670884 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.133 (S_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: 304 Temperature: 1.100000 Total energy: -296.722351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.722351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.832648 (E_RNA) where: Base-Base interactions energy: -196.530 where: short stacking energy: -82.813 Base-Backbone interact. energy: 1.840 local terms energy: -102.142654 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. 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: -259.843501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.843501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.843501 (E_RNA) where: Base-Base interactions energy: -176.443 where: short stacking energy: -70.239 Base-Backbone interact. energy: -0.638 local terms energy: -82.763006 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -181.159741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.159741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.188768 (E_RNA) where: Base-Base interactions energy: -99.689 where: short stacking energy: -59.911 Base-Backbone interact. energy: -0.426 local terms energy: -81.074198 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -12.059 Dist. restrs. and SS energy: 0.029 (S_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: 304 Temperature: 1.250000 Total energy: -180.801936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.801936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.875069 (E_RNA) where: Base-Base interactions energy: -95.823 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.122 local terms energy: -84.929768 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -158.127915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.127915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.140776 (E_RNA) where: Base-Base interactions energy: -79.793 where: short stacking energy: -44.695 Base-Backbone interact. energy: 0.556 local terms energy: -78.903910 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -142.181426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.181426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.322788 (E_RNA) where: Base-Base interactions energy: -77.468 where: short stacking energy: -43.001 Base-Backbone interact. energy: 0.036 local terms energy: -64.889953 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -309.755917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.755917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.757832 (E_RNA) where: Base-Base interactions energy: -212.395 where: short stacking energy: -72.301 Base-Backbone interact. energy: -0.427 local terms energy: -96.936251 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -323.250827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.250827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.250827 (E_RNA) where: Base-Base interactions energy: -228.988 where: short stacking energy: -86.618 Base-Backbone interact. energy: -1.510 local terms energy: -92.753132 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -288.006596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.006596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.011350 (E_RNA) where: Base-Base interactions energy: -187.481 where: short stacking energy: -80.193 Base-Backbone interact. energy: 0.136 local terms energy: -100.667068 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.005 (S_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: 305 Temperature: 1.050000 Total energy: -299.443001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.443001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.643826 (E_RNA) where: Base-Base interactions energy: -199.437 where: short stacking energy: -79.424 Base-Backbone interact. energy: -0.372 local terms energy: -99.834969 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.201 (S_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: 305 Temperature: 1.100000 Total energy: -271.405544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.405544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.405544 (E_RNA) where: Base-Base interactions energy: -180.812 where: short stacking energy: -73.873 Base-Backbone interact. energy: 2.854 local terms energy: -93.447663 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -23.114 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: 305 Temperature: 1.150000 Total energy: -262.582221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.582221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.585609 (E_RNA) where: Base-Base interactions energy: -172.854 where: short stacking energy: -80.139 Base-Backbone interact. energy: 0.734 local terms energy: -90.465777 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.003 (S_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: 305 Temperature: 1.200000 Total energy: -168.066337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.066337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.450903 (E_RNA) where: Base-Base interactions energy: -82.324 where: short stacking energy: -42.568 Base-Backbone interact. energy: 0.265 local terms energy: -86.391970 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -158.979861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.979861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.104867 (E_RNA) where: Base-Base interactions energy: -91.461 where: short stacking energy: -48.986 Base-Backbone interact. energy: 0.308 local terms energy: -67.951674 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -149.920404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.920404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.920404 (E_RNA) where: Base-Base interactions energy: -80.416 where: short stacking energy: -39.765 Base-Backbone interact. energy: 2.007 local terms energy: -71.511374 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -8.263 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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -155.170315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.170315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.171793 (E_RNA) where: Base-Base interactions energy: -83.930 where: short stacking energy: -46.253 Base-Backbone interact. energy: -0.293 local terms energy: -70.947834 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -325.446446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.446446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.446446 (E_RNA) where: Base-Base interactions energy: -226.294 where: short stacking energy: -89.265 Base-Backbone interact. energy: -0.994 local terms energy: -98.158667 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -18.672 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -307.488771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.488771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.645196 (E_RNA) where: Base-Base interactions energy: -213.953 where: short stacking energy: -77.817 Base-Backbone interact. energy: -1.005 local terms energy: -92.687250 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. 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: -295.276274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.276274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.276274 (E_RNA) where: Base-Base interactions energy: -198.307 where: short stacking energy: -86.849 Base-Backbone interact. energy: -0.221 local terms energy: -96.748553 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -23.365 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: 306 Temperature: 1.050000 Total energy: -292.596953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.596953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.604674 (E_RNA) where: Base-Base interactions energy: -191.172 where: short stacking energy: -81.067 Base-Backbone interact. energy: -0.823 local terms energy: -100.610346 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. 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: -270.025207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.025207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.029110 (E_RNA) where: Base-Base interactions energy: -191.794 where: short stacking energy: -80.086 Base-Backbone interact. energy: 0.092 local terms energy: -78.327397 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -276.798898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.798898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.798898 (E_RNA) where: Base-Base interactions energy: -178.683 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.423 local terms energy: -97.693562 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -25.064 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: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -180.441928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.441928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.848188 (E_RNA) where: Base-Base interactions energy: -95.606 where: short stacking energy: -55.699 Base-Backbone interact. energy: 0.214 local terms energy: -85.456303 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -12.276 Dist. restrs. and SS energy: 0.406 (S_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: 306 Temperature: 1.250000 Total energy: -178.818905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.818905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.380365 (E_RNA) where: Base-Base interactions energy: -97.966 where: short stacking energy: -43.872 Base-Backbone interact. energy: -0.375 local terms energy: -81.039349 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -158.295735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.295735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.455298 (E_RNA) where: Base-Base interactions energy: -82.198 where: short stacking energy: -48.697 Base-Backbone interact. energy: -0.545 local terms energy: -75.711900 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.160 (S_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: -155.024924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.024924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.115059 (E_RNA) where: Base-Base interactions energy: -83.152 where: short stacking energy: -43.920 Base-Backbone interact. energy: -0.533 local terms energy: -71.429774 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -327.085943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.085943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.085943 (E_RNA) where: Base-Base interactions energy: -226.063 where: short stacking energy: -84.795 Base-Backbone interact. energy: -0.647 local terms energy: -100.376551 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -21.028 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -313.573410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.573410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.573410 (E_RNA) where: Base-Base interactions energy: -216.753 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.958 local terms energy: -95.862410 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -295.764515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.775970 (E_RNA) where: Base-Base interactions energy: -199.512 where: short stacking energy: -84.599 Base-Backbone interact. energy: -0.211 local terms energy: -96.052770 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -281.059219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.059219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.059219 (E_RNA) where: Base-Base interactions energy: -193.945 where: short stacking energy: -74.701 Base-Backbone interact. energy: -0.418 local terms energy: -86.695887 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -15.065 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: 307 Temperature: 1.100000 Total energy: -282.536520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.536520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.552044 (E_RNA) where: Base-Base interactions energy: -202.066 where: short stacking energy: -86.916 Base-Backbone interact. energy: 0.085 local terms energy: -80.571049 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -269.792629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.792629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.921955 (E_RNA) where: Base-Base interactions energy: -176.801 where: short stacking energy: -65.780 Base-Backbone interact. energy: -0.947 local terms energy: -92.174228 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.129 (S_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: -171.164835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.164835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.279644 (E_RNA) where: Base-Base interactions energy: -100.321 where: short stacking energy: -61.548 Base-Backbone interact. energy: -0.039 local terms energy: -70.919679 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.115 (S_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: 307 Temperature: 1.250000 Total energy: -161.400853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.400853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.725587 (E_RNA) where: Base-Base interactions energy: -82.281 where: short stacking energy: -43.885 Base-Backbone interact. energy: 0.747 local terms energy: -80.192396 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -166.395504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.395504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.407611 (E_RNA) where: Base-Base interactions energy: -92.674 where: short stacking energy: -43.136 Base-Backbone interact. energy: -0.283 local terms energy: -73.450502 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.012 (S_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: -144.391441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.391441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.839623 (E_RNA) where: Base-Base interactions energy: -72.149 where: short stacking energy: -47.729 Base-Backbone interact. energy: -0.157 local terms energy: -72.533422 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -328.036270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.036270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.065259 (E_RNA) where: Base-Base interactions energy: -230.689 where: short stacking energy: -84.303 Base-Backbone interact. energy: 0.130 local terms energy: -97.506793 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -307.081544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.081544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.225303 (E_RNA) where: Base-Base interactions energy: -211.476 where: short stacking energy: -77.461 Base-Backbone interact. energy: -0.523 local terms energy: -95.227093 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -283.911952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.911952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.911952 (E_RNA) where: Base-Base interactions energy: -189.202 where: short stacking energy: -73.204 Base-Backbone interact. energy: -0.503 local terms energy: -94.206953 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -21.863 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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -286.909567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.909567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.909567 (E_RNA) where: Base-Base interactions energy: -192.590 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.176 local terms energy: -94.143311 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -21.816 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: 308 Temperature: 1.100000 Total energy: -279.824500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.824500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.824500 (E_RNA) where: Base-Base interactions energy: -187.144 where: short stacking energy: -70.591 Base-Backbone interact. energy: -0.602 local terms energy: -92.078287 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -22.711 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -287.429383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.429383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.429383 (E_RNA) where: Base-Base interactions energy: -196.101 where: short stacking energy: -82.768 Base-Backbone interact. energy: -0.283 local terms energy: -91.044968 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -174.018454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.018454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.018454 (E_RNA) where: Base-Base interactions energy: -95.082 where: short stacking energy: -52.447 Base-Backbone interact. energy: 0.286 local terms energy: -79.222476 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -8.164 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: 308 Temperature: 1.250000 Total energy: -162.045886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.045886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.073118 (E_RNA) where: Base-Base interactions energy: -88.548 where: short stacking energy: -51.442 Base-Backbone interact. energy: -0.015 local terms energy: -73.510331 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. 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: -147.198705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.198705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.246180 (E_RNA) where: Base-Base interactions energy: -88.365 where: short stacking energy: -47.300 Base-Backbone interact. energy: 2.221 local terms energy: -61.102415 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -150.649843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.649843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.670073 (E_RNA) where: Base-Base interactions energy: -93.759 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.661 local terms energy: -56.250200 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -2.590 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -328.978263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.978263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.978263 (E_RNA) where: Base-Base interactions energy: -229.618 where: short stacking energy: -83.817 Base-Backbone interact. energy: -0.699 local terms energy: -98.660947 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -311.405575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.405575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.441589 (E_RNA) where: Base-Base interactions energy: -218.184 where: short stacking energy: -78.246 Base-Backbone interact. energy: -0.203 local terms energy: -93.054968 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -292.348781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.348781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.350910 (E_RNA) where: Base-Base interactions energy: -199.973 where: short stacking energy: -76.986 Base-Backbone interact. energy: 0.261 local terms energy: -92.639714 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.002 (S_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: 309 Temperature: 1.050000 Total energy: -292.689390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.689390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.689390 (E_RNA) where: Base-Base interactions energy: -199.585 where: short stacking energy: -84.278 Base-Backbone interact. energy: -0.248 local terms energy: -92.856584 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -23.150 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -278.136658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.136658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.136658 (E_RNA) where: Base-Base interactions energy: -182.260 where: short stacking energy: -79.106 Base-Backbone interact. energy: 0.494 local terms energy: -96.370892 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -275.344859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.344859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.354847 (E_RNA) where: Base-Base interactions energy: -184.840 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.827 local terms energy: -89.687823 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.010 (S_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: 309 Temperature: 1.200000 Total energy: -193.916136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.916136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.966962 (E_RNA) where: Base-Base interactions energy: -113.520 where: short stacking energy: -60.257 Base-Backbone interact. energy: -0.382 local terms energy: -80.065383 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.051 (S_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: -166.800215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.800215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.805661 (E_RNA) where: Base-Base interactions energy: -93.224 where: short stacking energy: -47.543 Base-Backbone interact. energy: 0.663 local terms energy: -74.244608 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -149.064597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.064597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.240900 (E_RNA) where: Base-Base interactions energy: -82.675 where: short stacking energy: -42.782 Base-Backbone interact. energy: 0.599 local terms energy: -67.165416 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -181.304708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.304708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.353889 (E_RNA) where: Base-Base interactions energy: -118.514 where: short stacking energy: -51.623 Base-Backbone interact. energy: -0.897 local terms energy: -61.943262 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -321.418451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.418451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.418451 (E_RNA) where: Base-Base interactions energy: -218.588 where: short stacking energy: -76.424 Base-Backbone interact. energy: -0.808 local terms energy: -102.023105 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -21.785 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -302.242897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.242897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.264577 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -75.314 Base-Backbone interact. energy: -0.243 local terms energy: -86.276008 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -288.587324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.587324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.647029 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.579 local terms energy: -91.200104 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.060 (S_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: 310 Temperature: 1.050000 Total energy: -284.805951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.805951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.911836 (E_RNA) where: Base-Base interactions energy: -189.548 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.267 local terms energy: -95.096991 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.106 (S_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: 310 Temperature: 1.100000 Total energy: -279.608019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.608019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.608019 (E_RNA) where: Base-Base interactions energy: -190.167 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.440 local terms energy: -89.001142 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -20.619 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -296.078067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.078067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.078067 (E_RNA) where: Base-Base interactions energy: -213.119 where: short stacking energy: -79.157 Base-Backbone interact. energy: -0.498 local terms energy: -82.461244 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -25.748 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: 310 Temperature: 1.200000 Total energy: -181.449561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.449561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.456205 (E_RNA) where: Base-Base interactions energy: -102.840 where: short stacking energy: -60.754 Base-Backbone interact. energy: -0.141 local terms energy: -78.475198 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.007 (S_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: 310 Temperature: 1.250000 Total energy: -160.611874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.611874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.732804 (E_RNA) where: Base-Base interactions energy: -95.734 where: short stacking energy: -41.174 Base-Backbone interact. energy: -0.096 local terms energy: -64.902535 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -158.718774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.718774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.718774 (E_RNA) where: Base-Base interactions energy: -96.293 where: short stacking energy: -45.684 Base-Backbone interact. energy: 0.011 local terms energy: -62.437096 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -12.139 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -149.153584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.153584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.432068 (E_RNA) where: Base-Base interactions energy: -81.394 where: short stacking energy: -43.857 Base-Backbone interact. energy: -1.540 local terms energy: -66.497592 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: 1.663 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -326.411175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.411175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.440678 (E_RNA) where: Base-Base interactions energy: -233.377 where: short stacking energy: -85.520 Base-Backbone interact. energy: 1.745 local terms energy: -94.809296 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -292.839457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.839457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.992005 (E_RNA) where: Base-Base interactions energy: -198.258 where: short stacking energy: -78.114 Base-Backbone interact. energy: 1.358 local terms energy: -96.091588 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.153 (S_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: 311 Temperature: 1.000000 Total energy: -296.313411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.313411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.388354 (E_RNA) where: Base-Base interactions energy: -199.269 where: short stacking energy: -87.299 Base-Backbone interact. energy: -1.438 local terms energy: -95.681484 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.075 (S_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: 311 Temperature: 1.050000 Total energy: -291.711152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.711152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.999089 (E_RNA) where: Base-Base interactions energy: -201.223 where: short stacking energy: -81.392 Base-Backbone interact. energy: -0.353 local terms energy: -90.422874 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.288 (S_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: 311 Temperature: 1.100000 Total energy: -275.669735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.669735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.669735 (E_RNA) where: Base-Base interactions energy: -187.462 where: short stacking energy: -82.752 Base-Backbone interact. energy: 1.243 local terms energy: -89.450597 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -19.215 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -291.125541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.125541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.125541 (E_RNA) where: Base-Base interactions energy: -207.018 where: short stacking energy: -81.073 Base-Backbone interact. energy: -1.379 local terms energy: -82.728116 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -23.123 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: 311 Temperature: 1.200000 Total energy: -168.804934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.804934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.824647 (E_RNA) where: Base-Base interactions energy: -95.385 where: short stacking energy: -53.062 Base-Backbone interact. energy: -0.507 local terms energy: -72.932820 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.020 (S_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: 311 Temperature: 1.250000 Total energy: -164.859192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.859192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.875507 (E_RNA) where: Base-Base interactions energy: -87.635 where: short stacking energy: -47.839 Base-Backbone interact. energy: 0.111 local terms energy: -77.351530 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -153.087771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.087771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.388737 (E_RNA) where: Base-Base interactions energy: -81.107 where: short stacking energy: -41.604 Base-Backbone interact. energy: 0.543 local terms energy: -72.824288 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -149.894801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.894801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.412890 (E_RNA) where: Base-Base interactions energy: -70.513 where: short stacking energy: -40.482 Base-Backbone interact. energy: -1.447 local terms energy: -78.452486 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -316.091246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.091246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.091246 (E_RNA) where: Base-Base interactions energy: -215.491 where: short stacking energy: -76.591 Base-Backbone interact. energy: -0.460 local terms energy: -100.140385 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -22.332 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -317.845417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.845417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.859773 (E_RNA) where: Base-Base interactions energy: -220.405 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.291 local terms energy: -97.163561 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.014 (S_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: 312 Temperature: 1.000000 Total energy: -285.310662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.310662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.310662 (E_RNA) where: Base-Base interactions energy: -191.149 where: short stacking energy: -82.099 Base-Backbone interact. energy: 0.398 local terms energy: -94.559582 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -20.078 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: 312 Temperature: 1.050000 Total energy: -289.922308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.922308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.922308 (E_RNA) where: Base-Base interactions energy: -201.672 where: short stacking energy: -76.235 Base-Backbone interact. energy: 1.944 local terms energy: -90.194259 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -277.859591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.859591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.911268 (E_RNA) where: Base-Base interactions energy: -185.379 where: short stacking energy: -76.383 Base-Backbone interact. energy: -0.578 local terms energy: -91.954346 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.052 (S_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: 312 Temperature: 1.150000 Total energy: -278.612524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.612524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.673263 (E_RNA) where: Base-Base interactions energy: -186.007 where: short stacking energy: -86.999 Base-Backbone interact. energy: 0.617 local terms energy: -93.283058 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.061 (S_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: 312 Temperature: 1.200000 Total energy: -178.513086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.513086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.513086 (E_RNA) where: Base-Base interactions energy: -105.760 where: short stacking energy: -49.408 Base-Backbone interact. energy: 0.835 local terms energy: -73.588083 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -7.935 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -159.093140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.093140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.124101 (E_RNA) where: Base-Base interactions energy: -95.015 where: short stacking energy: -52.650 Base-Backbone interact. energy: 2.183 local terms energy: -66.291637 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.031 (S_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: 312 Temperature: 1.300000 Total energy: -142.858434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.858434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.921575 (E_RNA) where: Base-Base interactions energy: -80.980 where: short stacking energy: -40.907 Base-Backbone interact. energy: -0.435 local terms energy: -61.507267 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -2.180 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -145.055307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.055307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.563342 (E_RNA) where: Base-Base interactions energy: -75.575 where: short stacking energy: -44.093 Base-Backbone interact. energy: -0.031 local terms energy: -70.956610 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -318.563426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.563426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.563426 (E_RNA) where: Base-Base interactions energy: -220.414 where: short stacking energy: -84.426 Base-Backbone interact. energy: 0.132 local terms energy: -98.280652 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -23.264 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -318.174560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.174560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.174560 (E_RNA) where: Base-Base interactions energy: -231.882 where: short stacking energy: -76.114 Base-Backbone interact. energy: -1.136 local terms energy: -85.156628 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -22.172 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: 313 Temperature: 1.000000 Total energy: -296.164887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.164887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.240201 (E_RNA) where: Base-Base interactions energy: -199.055 where: short stacking energy: -76.171 Base-Backbone interact. energy: 0.647 local terms energy: -97.831529 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.075 (S_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: 313 Temperature: 1.050000 Total energy: -282.740461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.740461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.778307 (E_RNA) where: Base-Base interactions energy: -185.156 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.991 local terms energy: -96.631207 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.038 (S_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: 313 Temperature: 1.100000 Total energy: -289.561391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.561391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.561391 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -79.701 Base-Backbone interact. energy: 0.257 local terms energy: -90.108605 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -19.031 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -270.393798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.393798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.615980 (E_RNA) where: Base-Base interactions energy: -184.355 where: short stacking energy: -61.741 Base-Backbone interact. energy: -0.619 local terms energy: -85.641758 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.222 (S_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: 313 Temperature: 1.200000 Total energy: -173.825963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.825963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.895295 (E_RNA) where: Base-Base interactions energy: -97.588 where: short stacking energy: -39.240 Base-Backbone interact. energy: 2.481 local terms energy: -78.788852 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.069 (S_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: 313 Temperature: 1.250000 Total energy: -158.059014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.059014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.205563 (E_RNA) where: Base-Base interactions energy: -84.721 where: short stacking energy: -36.803 Base-Backbone interact. energy: -1.111 local terms energy: -72.373833 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.147 (S_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: 313 Temperature: 1.300000 Total energy: -145.961416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.961416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.961416 (E_RNA) where: Base-Base interactions energy: -67.625 where: short stacking energy: -31.934 Base-Backbone interact. energy: 0.270 local terms energy: -78.606717 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -8.234 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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -148.375234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.375234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.028988 (E_RNA) where: Base-Base interactions energy: -77.959 where: short stacking energy: -41.396 Base-Backbone interact. energy: -0.209 local terms energy: -70.860749 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -317.629314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.629314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.629314 (E_RNA) where: Base-Base interactions energy: -222.486 where: short stacking energy: -65.463 Base-Backbone interact. energy: -1.245 local terms energy: -93.898014 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -14.543 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -324.602117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.602117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.607192 (E_RNA) where: Base-Base interactions energy: -234.360 where: short stacking energy: -81.970 Base-Backbone interact. energy: -0.435 local terms energy: -89.811677 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.005 (S_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: 314 Temperature: 1.000000 Total energy: -310.914946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.914946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.962154 (E_RNA) where: Base-Base interactions energy: -209.506 where: short stacking energy: -77.786 Base-Backbone interact. energy: -0.897 local terms energy: -100.559089 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.047 (S_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: 314 Temperature: 1.050000 Total energy: -289.646387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.646387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.646387 (E_RNA) where: Base-Base interactions energy: -187.011 where: short stacking energy: -69.785 Base-Backbone interact. energy: -0.473 local terms energy: -102.162420 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -22.971 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: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -303.313053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.313053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.313053 (E_RNA) where: Base-Base interactions energy: -208.654 where: short stacking energy: -77.603 Base-Backbone interact. energy: -0.835 local terms energy: -93.824496 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -21.145 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -264.926075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.926075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.235407 (E_RNA) where: Base-Base interactions energy: -179.270 where: short stacking energy: -56.243 Base-Backbone interact. energy: -1.034 local terms energy: -84.931216 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.309 (S_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: 314 Temperature: 1.200000 Total energy: -182.137067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.137067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.137067 (E_RNA) where: Base-Base interactions energy: -113.508 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.605 local terms energy: -68.024100 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -8.562 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -16.033 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: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -157.438057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.438057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.756109 (E_RNA) where: Base-Base interactions energy: -89.723 where: short stacking energy: -50.234 Base-Backbone interact. energy: 0.995 local terms energy: -69.028920 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -148.967700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.967700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.697297 (E_RNA) where: Base-Base interactions energy: -74.590 where: short stacking energy: -36.683 Base-Backbone interact. energy: -0.420 local terms energy: -75.688080 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: 4.800 Dist. restrs. and SS energy: 1.730 (S_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: 314 Temperature: 1.350000 Total energy: -154.448188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.448188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.512247 (E_RNA) where: Base-Base interactions energy: -82.533 where: short stacking energy: -48.122 Base-Backbone interact. energy: -0.071 local terms energy: -71.908283 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -327.430158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.430158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.612605 (E_RNA) where: Base-Base interactions energy: -228.190 where: short stacking energy: -80.802 Base-Backbone interact. energy: -0.805 local terms energy: -98.617970 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -316.654484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.654484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.654484 (E_RNA) where: Base-Base interactions energy: -211.664 where: short stacking energy: -73.984 Base-Backbone interact. energy: -0.057 local terms energy: -104.934173 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -22.431 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: 315 Temperature: 1.000000 Total energy: -315.605536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.605536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.607771 (E_RNA) where: Base-Base interactions energy: -217.572 where: short stacking energy: -78.698 Base-Backbone interact. energy: -0.781 local terms energy: -97.255150 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.002 (S_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: 315 Temperature: 1.050000 Total energy: -286.573382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.573382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.596214 (E_RNA) where: Base-Base interactions energy: -198.279 where: short stacking energy: -72.598 Base-Backbone interact. energy: -0.066 local terms energy: -88.251355 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.023 (S_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: 315 Temperature: 1.100000 Total energy: -284.562787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.562787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.562787 (E_RNA) where: Base-Base interactions energy: -200.533 where: short stacking energy: -77.300 Base-Backbone interact. energy: 0.015 local terms energy: -84.044844 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -23.256 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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -268.771538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.771538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.833191 (E_RNA) where: Base-Base interactions energy: -187.444 where: short stacking energy: -66.775 Base-Backbone interact. energy: -1.073 local terms energy: -80.316001 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 0.062 (S_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: 315 Temperature: 1.200000 Total energy: -208.374119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.374119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.479991 (E_RNA) where: Base-Base interactions energy: -114.877 where: short stacking energy: -73.113 Base-Backbone interact. energy: -0.621 local terms energy: -92.981804 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.106 (S_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: 315 Temperature: 1.250000 Total energy: -158.799377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.799377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.903093 (E_RNA) where: Base-Base interactions energy: -77.036 where: short stacking energy: -44.018 Base-Backbone interact. energy: -0.019 local terms energy: -81.847662 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -160.423190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.423190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.453755 (E_RNA) where: Base-Base interactions energy: -102.983 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.161 local terms energy: -57.310355 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.031 (S_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: 315 Temperature: 1.350000 Total energy: -152.867875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.867875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.879930 (E_RNA) where: Base-Base interactions energy: -78.199 where: short stacking energy: -43.013 Base-Backbone interact. energy: -0.833 local terms energy: -73.848011 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.012 (S_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: 316 Temperature: 0.900000 Total energy: -321.801596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.801596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.847142 (E_RNA) where: Base-Base interactions energy: -221.417 where: short stacking energy: -99.168 Base-Backbone interact. energy: -0.512 local terms energy: -99.917898 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -314.866399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.866399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.866399 (E_RNA) where: Base-Base interactions energy: -224.733 where: short stacking energy: -74.926 Base-Backbone interact. energy: -0.624 local terms energy: -89.509888 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -20.070 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: 316 Temperature: 1.000000 Total energy: -315.844993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.844993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.988449 (E_RNA) where: Base-Base interactions energy: -222.592 where: short stacking energy: -81.572 Base-Backbone interact. energy: -1.039 local terms energy: -92.357132 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.143 (S_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: 316 Temperature: 1.050000 Total energy: -277.439497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.439497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.439497 (E_RNA) where: Base-Base interactions energy: -181.272 where: short stacking energy: -68.006 Base-Backbone interact. energy: -0.509 local terms energy: -95.658493 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -17.667 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: 316 Temperature: 1.100000 Total energy: -294.255722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.255722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.266679 (E_RNA) where: Base-Base interactions energy: -205.268 where: short stacking energy: -73.005 Base-Backbone interact. energy: -0.204 local terms energy: -88.794731 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -265.915350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.915350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.941082 (E_RNA) where: Base-Base interactions energy: -175.627 where: short stacking energy: -64.173 Base-Backbone interact. energy: -0.961 local terms energy: -89.353477 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. 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: -172.393690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.393690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.870543 (E_RNA) where: Base-Base interactions energy: -87.335 where: short stacking energy: -52.368 Base-Backbone interact. energy: 1.433 local terms energy: -86.969180 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 0.477 (S_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: 316 Temperature: 1.250000 Total energy: -160.717498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.717498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.956484 (E_RNA) where: Base-Base interactions energy: -92.462 where: short stacking energy: -49.026 Base-Backbone interact. energy: -0.204 local terms energy: -68.290455 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.239 (S_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: 316 Temperature: 1.300000 Total energy: -168.120419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.120419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.171215 (E_RNA) where: Base-Base interactions energy: -97.265 where: short stacking energy: -53.812 Base-Backbone interact. energy: -0.069 local terms energy: -70.837027 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -139.823911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.823911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.792053 (E_RNA) where: Base-Base interactions energy: -78.357 where: short stacking energy: -38.466 Base-Backbone interact. energy: -0.275 local terms energy: -62.160881 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.968 (S_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: 317 Temperature: 0.900000 Total energy: -331.673697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.673697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.673697 (E_RNA) where: Base-Base interactions energy: -235.181 where: short stacking energy: -91.318 Base-Backbone interact. energy: -0.406 local terms energy: -96.086283 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -21.441 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -324.410549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.410549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.436809 (E_RNA) where: Base-Base interactions energy: -224.612 where: short stacking energy: -99.379 Base-Backbone interact. energy: 1.475 local terms energy: -101.299238 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.026 (S_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: 317 Temperature: 1.000000 Total energy: -320.273307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.273307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.306718 (E_RNA) where: Base-Base interactions energy: -228.509 where: short stacking energy: -87.043 Base-Backbone interact. energy: -0.135 local terms energy: -91.663302 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.033 (S_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: 317 Temperature: 1.050000 Total energy: -290.402639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.402639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.557219 (E_RNA) where: Base-Base interactions energy: -198.568 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.341 local terms energy: -91.647902 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.155 (S_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: 317 Temperature: 1.100000 Total energy: -276.435067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.435067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.480469 (E_RNA) where: Base-Base interactions energy: -183.599 where: short stacking energy: -80.258 Base-Backbone interact. energy: -0.223 local terms energy: -92.658560 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -286.393449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.393449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.415126 (E_RNA) where: Base-Base interactions energy: -192.872 where: short stacking energy: -75.896 Base-Backbone interact. energy: -0.304 local terms energy: -93.238621 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. 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: -174.093574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.093574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.117836 (E_RNA) where: Base-Base interactions energy: -99.592 where: short stacking energy: -52.269 Base-Backbone interact. energy: -0.379 local terms energy: -74.146128 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.024 (S_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: 317 Temperature: 1.250000 Total energy: -160.209633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.209633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.307469 (E_RNA) where: Base-Base interactions energy: -87.903 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.097 local terms energy: -73.307295 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 1.098 (S_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: 317 Temperature: 1.300000 Total energy: -162.961562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.961562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.961735 (E_RNA) where: Base-Base interactions energy: -86.485 where: short stacking energy: -53.415 Base-Backbone interact. energy: 0.470 local terms energy: -76.946720 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -11.244 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -149.294891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.294891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.461647 (E_RNA) where: Base-Base interactions energy: -95.958 where: short stacking energy: -32.322 Base-Backbone interact. energy: -0.043 local terms energy: -53.460734 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: 2.124 Dist. restrs. and SS energy: 0.167 (S_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: 318 Temperature: 0.900000 Total energy: -326.715173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.715173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.728836 (E_RNA) where: Base-Base interactions energy: -226.080 where: short stacking energy: -98.997 Base-Backbone interact. energy: -1.724 local terms energy: -98.924647 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -324.411217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.411217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.411217 (E_RNA) where: Base-Base interactions energy: -227.807 where: short stacking energy: -83.407 Base-Backbone interact. energy: -0.700 local terms energy: -95.904033 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -24.333 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -315.480267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.480267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.485190 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.931 local terms energy: -88.963931 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.005 (S_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: 318 Temperature: 1.050000 Total energy: -303.668345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.668345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.668345 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -74.013 Base-Backbone interact. energy: -1.073 local terms energy: -85.808507 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -19.432 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -279.521300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.521300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.873895 (E_RNA) where: Base-Base interactions energy: -179.589 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.248 local terms energy: -100.036276 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.353 (S_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: 318 Temperature: 1.150000 Total energy: -257.723219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.723219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.763516 (E_RNA) where: Base-Base interactions energy: -179.206 where: short stacking energy: -70.244 Base-Backbone interact. energy: 0.181 local terms energy: -78.738253 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -11.537 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.040 (S_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: 318 Temperature: 1.200000 Total energy: -184.342478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.342478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.381641 (E_RNA) where: Base-Base interactions energy: -111.760 where: short stacking energy: -49.431 Base-Backbone interact. energy: 1.169 local terms energy: -73.790375 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -9.930 Dist. restrs. and SS energy: 0.039 (S_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: 318 Temperature: 1.250000 Total energy: -164.048343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.048343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.155591 (E_RNA) where: Base-Base interactions energy: -96.810 where: short stacking energy: -59.155 Base-Backbone interact. energy: -0.526 local terms energy: -66.818916 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -162.092283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.092283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.101266 (E_RNA) where: Base-Base interactions energy: -92.564 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.757 local terms energy: -68.779963 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -167.804417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.804417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.809514 (E_RNA) where: Base-Base interactions energy: -86.559 where: short stacking energy: -43.917 Base-Backbone interact. energy: -0.024 local terms energy: -81.226273 where: bonds (distance) C4'-P energy: -9.132 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.005 (S_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: 319 Temperature: 0.900000 Total energy: -325.865617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.865617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.979757 (E_RNA) where: Base-Base interactions energy: -222.079 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.564 local terms energy: -103.337070 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -321.065173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.065173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.092852 (E_RNA) where: Base-Base interactions energy: -227.452 where: short stacking energy: -85.580 Base-Backbone interact. energy: -0.670 local terms energy: -92.970606 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.028 (S_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: 319 Temperature: 1.000000 Total energy: -318.180015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.180015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.189086 (E_RNA) where: Base-Base interactions energy: -224.086 where: short stacking energy: -85.067 Base-Backbone interact. energy: -0.680 local terms energy: -93.422938 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.009 (S_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: 319 Temperature: 1.050000 Total energy: -308.683303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.683303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.683303 (E_RNA) where: Base-Base interactions energy: -216.158 where: short stacking energy: -70.252 Base-Backbone interact. energy: -1.220 local terms energy: -91.305628 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -19.891 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -283.122788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.169371 (E_RNA) where: Base-Base interactions energy: -199.324 where: short stacking energy: -76.804 Base-Backbone interact. energy: -0.361 local terms energy: -83.484684 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.047 (S_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: 319 Temperature: 1.150000 Total energy: -256.437881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.437881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.785131 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -59.967 Base-Backbone interact. energy: -0.745 local terms energy: -73.315978 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.347 (S_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: 319 Temperature: 1.200000 Total energy: -176.110240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.110240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.127037 (E_RNA) where: Base-Base interactions energy: -118.463 where: short stacking energy: -57.124 Base-Backbone interact. energy: -0.226 local terms energy: -57.437940 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -2.136 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -156.792660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.792660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.910856 (E_RNA) where: Base-Base interactions energy: -81.251 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.082 local terms energy: -75.577483 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -166.982146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.982146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.198602 (E_RNA) where: Base-Base interactions energy: -90.058 where: short stacking energy: -40.181 Base-Backbone interact. energy: -0.748 local terms energy: -76.392158 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -139.269528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.269528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.817484 (E_RNA) where: Base-Base interactions energy: -78.202 where: short stacking energy: -36.880 Base-Backbone interact. energy: 0.216 local terms energy: -61.831853 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. 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: -333.973859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.973859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.982413 (E_RNA) where: Base-Base interactions energy: -237.572 where: short stacking energy: -90.744 Base-Backbone interact. energy: -1.658 local terms energy: -94.752046 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.009 (S_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: 320 Temperature: 0.950000 Total energy: -318.739891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.739891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.739891 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -82.827 Base-Backbone interact. energy: -1.139 local terms energy: -97.648316 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -24.155 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -310.385908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.385908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.562659 (E_RNA) where: Base-Base interactions energy: -212.045 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.977 local terms energy: -97.540545 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.177 (S_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: 320 Temperature: 1.050000 Total energy: -308.334635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.334635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.342592 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -74.053 Base-Backbone interact. energy: -1.508 local terms energy: -83.580769 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.008 (S_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: 320 Temperature: 1.100000 Total energy: -268.282765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.282765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.323878 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -71.105 Base-Backbone interact. energy: -0.259 local terms energy: -91.889385 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -268.859957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.859957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.861779 (E_RNA) where: Base-Base interactions energy: -193.491 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.073 local terms energy: -75.297492 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -178.882792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.882792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.896836 (E_RNA) where: Base-Base interactions energy: -94.659 where: short stacking energy: -59.724 Base-Backbone interact. energy: -0.118 local terms energy: -84.119836 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -162.493430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.493430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.530376 (E_RNA) where: Base-Base interactions energy: -85.357 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.111 local terms energy: -77.062195 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -167.082933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.082933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.135992 (E_RNA) where: Base-Base interactions energy: -89.840 where: short stacking energy: -47.143 Base-Backbone interact. energy: -0.369 local terms energy: -76.926247 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -145.224784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.224784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.494199 (E_RNA) where: Base-Base interactions energy: -73.978 where: short stacking energy: -37.481 Base-Backbone interact. energy: -0.491 local terms energy: -71.024860 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. 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: -325.120505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.120505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.120505 (E_RNA) where: Base-Base interactions energy: -227.729 where: short stacking energy: -83.718 Base-Backbone interact. energy: -0.246 local terms energy: -97.146050 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -19.147 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -319.857166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.857166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.887779 (E_RNA) where: Base-Base interactions energy: -220.709 where: short stacking energy: -84.975 Base-Backbone interact. energy: -0.967 local terms energy: -98.211846 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.031 (S_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: 321 Temperature: 1.000000 Total energy: -310.672544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.672544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.672544 (E_RNA) where: Base-Base interactions energy: -217.304 where: short stacking energy: -82.305 Base-Backbone interact. energy: -1.191 local terms energy: -92.177778 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -21.987 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: 321 Temperature: 1.050000 Total energy: -295.723324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.723324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.855678 (E_RNA) where: Base-Base interactions energy: -195.934 where: short stacking energy: -76.269 Base-Backbone interact. energy: -1.329 local terms energy: -98.592584 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.132 (S_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: 321 Temperature: 1.100000 Total energy: -276.784454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.784454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.162193 (E_RNA) where: Base-Base interactions energy: -183.831 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.281 local terms energy: -93.049457 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -280.744247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.744247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.775521 (E_RNA) where: Base-Base interactions energy: -205.240 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.820 local terms energy: -74.716199 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -178.112450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.112450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.239172 (E_RNA) where: Base-Base interactions energy: -99.220 where: short stacking energy: -54.410 Base-Backbone interact. energy: -0.035 local terms energy: -78.984193 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.127 (S_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: 321 Temperature: 1.250000 Total energy: -164.242599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.242599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.242599 (E_RNA) where: Base-Base interactions energy: -92.711 where: short stacking energy: -48.097 Base-Backbone interact. energy: -0.998 local terms energy: -70.533355 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -9.093 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -7.897 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -160.405722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.405722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.534513 (E_RNA) where: Base-Base interactions energy: -80.999 where: short stacking energy: -46.049 Base-Backbone interact. energy: -0.204 local terms energy: -79.330888 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -159.048859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.048859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.082587 (E_RNA) where: Base-Base interactions energy: -87.821 where: short stacking energy: -42.823 Base-Backbone interact. energy: 1.462 local terms energy: -72.723928 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. 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: -317.837954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.837954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.998186 (E_RNA) where: Base-Base interactions energy: -219.146 where: short stacking energy: -84.297 Base-Backbone interact. energy: -0.325 local terms energy: -98.527610 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.160 (S_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: 322 Temperature: 0.950000 Total energy: -317.133394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.133394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.153815 (E_RNA) where: Base-Base interactions energy: -219.210 where: short stacking energy: -84.164 Base-Backbone interact. energy: -0.642 local terms energy: -97.302095 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.020 (S_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: 322 Temperature: 1.000000 Total energy: -306.141685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.141685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.180041 (E_RNA) where: Base-Base interactions energy: -214.361 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.314 local terms energy: -91.504636 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 0.038 (S_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: 322 Temperature: 1.050000 Total energy: -285.080824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.080824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.155671 (E_RNA) where: Base-Base interactions energy: -189.447 where: short stacking energy: -85.689 Base-Backbone interact. energy: 0.117 local terms energy: -95.824841 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -288.783910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.783910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.926544 (E_RNA) where: Base-Base interactions energy: -202.849 where: short stacking energy: -72.829 Base-Backbone interact. energy: -1.442 local terms energy: -84.634751 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -260.512697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.512697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.558600 (E_RNA) where: Base-Base interactions energy: -188.486 where: short stacking energy: -69.252 Base-Backbone interact. energy: -1.094 local terms energy: -70.978595 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -0.542 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -174.669688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.669688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.672384 (E_RNA) where: Base-Base interactions energy: -101.696 where: short stacking energy: -53.219 Base-Backbone interact. energy: -0.054 local terms energy: -72.922900 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.003 (S_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: -164.729072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.729072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.800657 (E_RNA) where: Base-Base interactions energy: -85.424 where: short stacking energy: -48.798 Base-Backbone interact. energy: -0.869 local terms energy: -78.507623 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.072 (S_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: 322 Temperature: 1.300000 Total energy: -151.201146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.201146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.201146 (E_RNA) where: Base-Base interactions energy: -77.722 where: short stacking energy: -33.396 Base-Backbone interact. energy: -0.250 local terms energy: -73.229500 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -6.092 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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -149.796827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.796827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.006789 (E_RNA) where: Base-Base interactions energy: -89.975 where: short stacking energy: -54.501 Base-Backbone interact. energy: -0.442 local terms energy: -59.590147 where: bonds (distance) C4'-P energy: -7.835 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. 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: -325.731392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.731392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.751525 (E_RNA) where: Base-Base interactions energy: -227.473 where: short stacking energy: -81.127 Base-Backbone interact. energy: -0.466 local terms energy: -97.813420 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -312.833477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.833477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.833477 (E_RNA) where: Base-Base interactions energy: -212.312 where: short stacking energy: -84.815 Base-Backbone interact. energy: -0.214 local terms energy: -100.308217 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -24.617 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -315.631912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.631912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.707596 (E_RNA) where: Base-Base interactions energy: -218.794 where: short stacking energy: -80.649 Base-Backbone interact. energy: -0.404 local terms energy: -96.509184 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. 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: -295.406510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.406510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.415389 (E_RNA) where: Base-Base interactions energy: -203.383 where: short stacking energy: -67.915 Base-Backbone interact. energy: -0.972 local terms energy: -91.060978 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.009 (S_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: 323 Temperature: 1.100000 Total energy: -280.573323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.573323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.579612 (E_RNA) where: Base-Base interactions energy: -194.557 where: short stacking energy: -66.630 Base-Backbone interact. energy: 0.582 local terms energy: -86.604704 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -272.098803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.098803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.108213 (E_RNA) where: Base-Base interactions energy: -184.985 where: short stacking energy: -65.276 Base-Backbone interact. energy: -0.311 local terms energy: -86.811903 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -174.731615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.731615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.731615 (E_RNA) where: Base-Base interactions energy: -114.629 where: short stacking energy: -51.851 Base-Backbone interact. energy: 0.843 local terms energy: -60.945937 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -4.737 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -174.315454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.315454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.379453 (E_RNA) where: Base-Base interactions energy: -105.104 where: short stacking energy: -67.768 Base-Backbone interact. energy: -0.104 local terms energy: -69.170716 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.064 (S_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: 323 Temperature: 1.300000 Total energy: -162.222940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.222940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.490155 (E_RNA) where: Base-Base interactions energy: -97.760 where: short stacking energy: -51.093 Base-Backbone interact. energy: -0.148 local terms energy: -67.581328 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 3.267 (S_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: 323 Temperature: 1.350000 Total energy: -156.633985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.633985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.669170 (E_RNA) where: Base-Base interactions energy: -91.080 where: short stacking energy: -50.013 Base-Backbone interact. energy: -0.176 local terms energy: -65.412815 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. 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: -324.282615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.282615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.310942 (E_RNA) where: Base-Base interactions energy: -226.802 where: short stacking energy: -79.430 Base-Backbone interact. energy: -1.292 local terms energy: -96.216620 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -309.550335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.550335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.647063 (E_RNA) where: Base-Base interactions energy: -215.688 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.033 local terms energy: -93.925991 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. 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: -301.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.946143 (E_RNA) where: Base-Base interactions energy: -210.368 where: short stacking energy: -77.073 Base-Backbone interact. energy: -2.030 local terms energy: -89.548163 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -16.389 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: 324 Temperature: 1.050000 Total energy: -308.878724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.878724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.978114 (E_RNA) where: Base-Base interactions energy: -219.528 where: short stacking energy: -76.675 Base-Backbone interact. energy: 1.478 local terms energy: -90.928953 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.099 (S_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: 324 Temperature: 1.100000 Total energy: -252.725434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.725434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.056089 (E_RNA) where: Base-Base interactions energy: -171.992 where: short stacking energy: -74.152 Base-Backbone interact. energy: -0.580 local terms energy: -80.483865 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.331 (S_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: 324 Temperature: 1.150000 Total energy: -281.192764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.192764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.260502 (E_RNA) where: Base-Base interactions energy: -196.044 where: short stacking energy: -73.033 Base-Backbone interact. energy: -0.419 local terms energy: -84.798095 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -175.793895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.793895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.818325 (E_RNA) where: Base-Base interactions energy: -101.312 where: short stacking energy: -63.441 Base-Backbone interact. energy: -0.042 local terms energy: -74.464300 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -12.300 Dist. restrs. and SS energy: 0.024 (S_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: -175.401499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.401499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.483710 (E_RNA) where: Base-Base interactions energy: -102.942 where: short stacking energy: -50.676 Base-Backbone interact. energy: 0.333 local terms energy: -72.874675 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.082 (S_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: 324 Temperature: 1.300000 Total energy: -160.282408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.282408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.482141 (E_RNA) where: Base-Base interactions energy: -84.216 where: short stacking energy: -44.194 Base-Backbone interact. energy: -0.166 local terms energy: -76.099953 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -141.849881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.849881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.893631 (E_RNA) where: Base-Base interactions energy: -69.523 where: short stacking energy: -34.311 Base-Backbone interact. energy: -1.542 local terms energy: -70.828953 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: -325.676736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.676736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.758038 (E_RNA) where: Base-Base interactions energy: -233.847 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.978 local terms energy: -90.933430 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.081 (S_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: 325 Temperature: 0.950000 Total energy: -312.696929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.696929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.777223 (E_RNA) where: Base-Base interactions energy: -211.636 where: short stacking energy: -76.724 Base-Backbone interact. energy: -0.857 local terms energy: -100.284378 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.080 (S_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: 325 Temperature: 1.000000 Total energy: -309.935600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.935600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.953458 (E_RNA) where: Base-Base interactions energy: -219.207 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.998 local terms energy: -89.748312 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.018 (S_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: 325 Temperature: 1.050000 Total energy: -304.869564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.869564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.949148 (E_RNA) where: Base-Base interactions energy: -213.091 where: short stacking energy: -71.573 Base-Backbone interact. energy: -0.916 local terms energy: -90.941892 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.080 (S_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: 325 Temperature: 1.100000 Total energy: -275.592512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.592512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.592512 (E_RNA) where: Base-Base interactions energy: -191.407 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.589 local terms energy: -83.596601 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -3.487 tors. eta vs tors. theta energy: -17.376 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -261.747675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.747675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.793625 (E_RNA) where: Base-Base interactions energy: -176.094 where: short stacking energy: -68.457 Base-Backbone interact. energy: -0.516 local terms energy: -85.183417 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -187.108166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.108166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.121313 (E_RNA) where: Base-Base interactions energy: -107.708 where: short stacking energy: -59.418 Base-Backbone interact. energy: -0.716 local terms energy: -78.697144 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.013 (S_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: 325 Temperature: 1.250000 Total energy: -167.760299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.760299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.841675 (E_RNA) where: Base-Base interactions energy: -99.572 where: short stacking energy: -48.960 Base-Backbone interact. energy: -0.161 local terms energy: -68.109017 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.081 (S_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: 325 Temperature: 1.300000 Total energy: -167.471008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.471008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.458713 (E_RNA) where: Base-Base interactions energy: -97.656 where: short stacking energy: -53.695 Base-Backbone interact. energy: 2.245 local terms energy: -73.047426 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -148.977607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.977607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.977607 (E_RNA) where: Base-Base interactions energy: -84.769 where: short stacking energy: -49.618 Base-Backbone interact. energy: -0.035 local terms energy: -64.174284 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -313.489040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.489040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.499897 (E_RNA) where: Base-Base interactions energy: -216.962 where: short stacking energy: -84.457 Base-Backbone interact. energy: -1.142 local terms energy: -95.396053 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -313.046965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.046965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.046965 (E_RNA) where: Base-Base interactions energy: -215.448 where: short stacking energy: -75.523 Base-Backbone interact. energy: 0.362 local terms energy: -97.960584 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -21.706 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -307.325992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.325992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.552001 (E_RNA) where: Base-Base interactions energy: -219.425 where: short stacking energy: -84.820 Base-Backbone interact. energy: -0.285 local terms energy: -87.842977 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.226 (S_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: 326 Temperature: 1.050000 Total energy: -296.708006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.708006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.115241 (E_RNA) where: Base-Base interactions energy: -202.413 where: short stacking energy: -73.781 Base-Backbone interact. energy: -1.082 local terms energy: -93.619788 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.407 (S_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: 326 Temperature: 1.100000 Total energy: -286.827989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.827989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.827989 (E_RNA) where: Base-Base interactions energy: -206.127 where: short stacking energy: -64.879 Base-Backbone interact. energy: -0.824 local terms energy: -79.877203 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -16.562 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -279.741395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.741395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.817679 (E_RNA) where: Base-Base interactions energy: -197.386 where: short stacking energy: -73.032 Base-Backbone interact. energy: -0.742 local terms energy: -81.689498 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -193.354014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.354014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.482960 (E_RNA) where: Base-Base interactions energy: -107.697 where: short stacking energy: -69.651 Base-Backbone interact. energy: 0.130 local terms energy: -85.915904 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -164.696033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.696033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.707265 (E_RNA) where: Base-Base interactions energy: -85.606 where: short stacking energy: -46.025 Base-Backbone interact. energy: -0.741 local terms energy: -78.360285 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -141.525032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.525032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.641063 (E_RNA) where: Base-Base interactions energy: -82.033 where: short stacking energy: -46.164 Base-Backbone interact. energy: 0.011 local terms energy: -59.619191 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.116 (S_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: 326 Temperature: 1.350000 Total energy: -141.896711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.896711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.152148 (E_RNA) where: Base-Base interactions energy: -71.434 where: short stacking energy: -36.978 Base-Backbone interact. energy: 0.385 local terms energy: -71.102589 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.255 (S_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: 327 Temperature: 0.900000 Total energy: -312.805788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.805788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.805788 (E_RNA) where: Base-Base interactions energy: -219.922 where: short stacking energy: -74.844 Base-Backbone interact. energy: -1.516 local terms energy: -91.368046 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -15.652 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -326.170344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.170344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.399110 (E_RNA) where: Base-Base interactions energy: -228.743 where: short stacking energy: -94.664 Base-Backbone interact. energy: 1.292 local terms energy: -98.948970 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.229 (S_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: 327 Temperature: 1.000000 Total energy: -308.224537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.224537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.278129 (E_RNA) where: Base-Base interactions energy: -212.391 where: short stacking energy: -71.352 Base-Backbone interact. energy: -0.576 local terms energy: -95.311279 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.054 (S_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: 327 Temperature: 1.050000 Total energy: -294.014753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.014753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.160925 (E_RNA) where: Base-Base interactions energy: -206.766 where: short stacking energy: -69.502 Base-Backbone interact. energy: -0.622 local terms energy: -86.773162 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. 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: -285.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.261579 (E_RNA) where: Base-Base interactions energy: -204.537 where: short stacking energy: -64.540 Base-Backbone interact. energy: -0.355 local terms energy: -80.369476 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -19.082 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -279.257972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.257972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.257972 (E_RNA) where: Base-Base interactions energy: -182.586 where: short stacking energy: -70.209 Base-Backbone interact. energy: -0.854 local terms energy: -95.817332 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -19.333 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: 327 Temperature: 1.200000 Total energy: -175.515696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.515696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.539171 (E_RNA) where: Base-Base interactions energy: -98.789 where: short stacking energy: -50.461 Base-Backbone interact. energy: -0.120 local terms energy: -76.631015 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -163.342499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.342499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.404586 (E_RNA) where: Base-Base interactions energy: -87.600 where: short stacking energy: -43.332 Base-Backbone interact. energy: -0.873 local terms energy: -74.931730 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -141.572740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.572740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.785117 (E_RNA) where: Base-Base interactions energy: -79.820 where: short stacking energy: -42.912 Base-Backbone interact. energy: -0.009 local terms energy: -61.955997 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.212 (S_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: 327 Temperature: 1.350000 Total energy: -146.873857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.873857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.950767 (E_RNA) where: Base-Base interactions energy: -75.103 where: short stacking energy: -38.013 Base-Backbone interact. energy: 1.579 local terms energy: -73.427215 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. 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: -329.461811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.461811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.461811 (E_RNA) where: Base-Base interactions energy: -225.224 where: short stacking energy: -92.175 Base-Backbone interact. energy: -1.367 local terms energy: -102.870487 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -23.225 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: 328 Temperature: 0.950000 Total energy: -293.096314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.096314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.136381 (E_RNA) where: Base-Base interactions energy: -207.780 where: short stacking energy: -81.410 Base-Backbone interact. energy: -0.682 local terms energy: -84.674416 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.040 (S_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: 328 Temperature: 1.000000 Total energy: -320.186735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.186735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.320826 (E_RNA) where: Base-Base interactions energy: -232.563 where: short stacking energy: -87.337 Base-Backbone interact. energy: -0.474 local terms energy: -87.283929 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.134 (S_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: 328 Temperature: 1.050000 Total energy: -292.902207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.902207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.967167 (E_RNA) where: Base-Base interactions energy: -197.836 where: short stacking energy: -74.210 Base-Backbone interact. energy: -0.930 local terms energy: -94.201365 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. 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: -276.950718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.950718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.951069 (E_RNA) where: Base-Base interactions energy: -184.861 where: short stacking energy: -70.471 Base-Backbone interact. energy: -0.406 local terms energy: -91.683547 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -17.521 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -261.969608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.969608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.969608 (E_RNA) where: Base-Base interactions energy: -176.933 where: short stacking energy: -74.341 Base-Backbone interact. energy: -0.288 local terms energy: -84.748608 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -173.391640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.391640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.424077 (E_RNA) where: Base-Base interactions energy: -97.735 where: short stacking energy: -48.412 Base-Backbone interact. energy: -0.563 local terms energy: -75.126012 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.032 (S_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: 328 Temperature: 1.250000 Total energy: -167.699866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.699866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.080183 (E_RNA) where: Base-Base interactions energy: -90.687 where: short stacking energy: -40.191 Base-Backbone interact. energy: -0.140 local terms energy: -77.252944 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.380 (S_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: 328 Temperature: 1.300000 Total energy: -156.356234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.356234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.440261 (E_RNA) where: Base-Base interactions energy: -82.912 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.444 local terms energy: -73.084692 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -173.085700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.085700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.098972 (E_RNA) where: Base-Base interactions energy: -103.134 where: short stacking energy: -49.268 Base-Backbone interact. energy: -0.478 local terms energy: -69.486713 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. 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: -328.703110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.703110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.706923 (E_RNA) where: Base-Base interactions energy: -225.416 where: short stacking energy: -92.506 Base-Backbone interact. energy: -0.030 local terms energy: -103.260222 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -322.524852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.524852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.524852 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -80.753 Base-Backbone interact. energy: -1.000 local terms energy: -89.658309 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -303.630632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.630632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.630632 (E_RNA) where: Base-Base interactions energy: -208.915 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.702 local terms energy: -94.013380 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -16.923 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: 329 Temperature: 1.050000 Total energy: -290.854746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.854746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.878372 (E_RNA) where: Base-Base interactions energy: -196.027 where: short stacking energy: -76.718 Base-Backbone interact. energy: -0.840 local terms energy: -94.010577 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -298.640626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.640626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.659130 (E_RNA) where: Base-Base interactions energy: -206.163 where: short stacking energy: -77.744 Base-Backbone interact. energy: 0.014 local terms energy: -92.510231 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.019 (S_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: 329 Temperature: 1.150000 Total energy: -266.078353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.078353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.103516 (E_RNA) where: Base-Base interactions energy: -174.954 where: short stacking energy: -72.044 Base-Backbone interact. energy: -0.502 local terms energy: -90.648004 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.025 (S_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: 329 Temperature: 1.200000 Total energy: -179.089671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.089671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.186079 (E_RNA) where: Base-Base interactions energy: -94.261 where: short stacking energy: -51.560 Base-Backbone interact. energy: 0.514 local terms energy: -85.439780 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -171.824874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.824874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.460071 (E_RNA) where: Base-Base interactions energy: -106.536 where: short stacking energy: -42.901 Base-Backbone interact. energy: 2.228 local terms energy: -69.151818 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: 2.209 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. 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: -166.451598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.451598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.623330 (E_RNA) where: Base-Base interactions energy: -78.719 where: short stacking energy: -43.254 Base-Backbone interact. energy: -0.107 local terms energy: -87.797431 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -156.910042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.910042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.017246 (E_RNA) where: Base-Base interactions energy: -84.488 where: short stacking energy: -44.933 Base-Backbone interact. energy: -0.425 local terms energy: -72.104429 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -317.894606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.894606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.102276 (E_RNA) where: Base-Base interactions energy: -219.733 where: short stacking energy: -82.180 Base-Backbone interact. energy: 0.136 local terms energy: -98.505588 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -326.441359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.441359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.540570 (E_RNA) where: Base-Base interactions energy: -222.150 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.456 local terms energy: -103.933815 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -309.554854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.554854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.556295 (E_RNA) where: Base-Base interactions energy: -209.978 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.093 local terms energy: -99.485337 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.001 (S_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: 330 Temperature: 1.050000 Total energy: -282.952358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.952358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.956939 (E_RNA) where: Base-Base interactions energy: -195.249 where: short stacking energy: -71.565 Base-Backbone interact. energy: -0.422 local terms energy: -87.285889 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. 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: -291.793894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.793894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.793894 (E_RNA) where: Base-Base interactions energy: -192.633 where: short stacking energy: -82.304 Base-Backbone interact. energy: -0.420 local terms energy: -98.741824 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -26.065 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -278.264651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.264651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.498751 (E_RNA) where: Base-Base interactions energy: -186.451 where: short stacking energy: -74.262 Base-Backbone interact. energy: -0.541 local terms energy: -91.507207 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.234 (S_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: 330 Temperature: 1.200000 Total energy: -191.677455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.677455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.678941 (E_RNA) where: Base-Base interactions energy: -106.536 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.238 local terms energy: -84.905571 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.001 (S_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: 330 Temperature: 1.250000 Total energy: -180.198683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.198683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.198683 (E_RNA) where: Base-Base interactions energy: -99.188 where: short stacking energy: -60.204 Base-Backbone interact. energy: 0.333 local terms energy: -81.342994 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -15.110 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -155.983341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.983341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.073002 (E_RNA) where: Base-Base interactions energy: -85.886 where: short stacking energy: -47.804 Base-Backbone interact. energy: -0.121 local terms energy: -70.066370 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.090 (S_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: 330 Temperature: 1.350000 Total energy: -153.340191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.340191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.410698 (E_RNA) where: Base-Base interactions energy: -95.065 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.490 local terms energy: -57.855471 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -333.650163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.650163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.677353 (E_RNA) where: Base-Base interactions energy: -236.936 where: short stacking energy: -88.733 Base-Backbone interact. energy: -0.742 local terms energy: -95.999737 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -324.046226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.046226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.059690 (E_RNA) where: Base-Base interactions energy: -225.920 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.399 local terms energy: -97.740223 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -301.654121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.654121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.679837 (E_RNA) where: Base-Base interactions energy: -225.254 where: short stacking energy: -82.191 Base-Backbone interact. energy: -1.003 local terms energy: -75.422719 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: 2.590 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.026 (S_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: 331 Temperature: 1.050000 Total energy: -291.624808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.624808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.624808 (E_RNA) where: Base-Base interactions energy: -195.453 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.505 local terms energy: -95.666488 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -21.844 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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -257.644543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.644543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.644543 (E_RNA) where: Base-Base interactions energy: -174.647 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.210 local terms energy: -82.786983 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -21.342 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: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -257.603613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.603613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.625377 (E_RNA) where: Base-Base interactions energy: -173.159 where: short stacking energy: -60.034 Base-Backbone interact. energy: -0.644 local terms energy: -83.821890 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.022 (S_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: 331 Temperature: 1.200000 Total energy: -181.348092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.348092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.402541 (E_RNA) where: Base-Base interactions energy: -104.949 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.079 local terms energy: -76.374100 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -161.491656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.491656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.558096 (E_RNA) where: Base-Base interactions energy: -89.061 where: short stacking energy: -45.332 Base-Backbone interact. energy: 0.941 local terms energy: -73.437937 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.066 (S_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: 331 Temperature: 1.300000 Total energy: -155.746586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.746586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.534218 (E_RNA) where: Base-Base interactions energy: -97.596 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.504 local terms energy: -58.434434 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 0.788 (S_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: 331 Temperature: 1.350000 Total energy: -149.565971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.565971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.578696 (E_RNA) where: Base-Base interactions energy: -86.067 where: short stacking energy: -36.676 Base-Backbone interact. energy: -0.133 local terms energy: -63.378642 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -317.058298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.058298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.058298 (E_RNA) where: Base-Base interactions energy: -220.136 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.987 local terms energy: -95.935596 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -18.037 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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -316.940133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.940133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.074938 (E_RNA) where: Base-Base interactions energy: -219.836 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.353 local terms energy: -96.885122 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.135 (S_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: 332 Temperature: 1.000000 Total energy: -288.047339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.047339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.047339 (E_RNA) where: Base-Base interactions energy: -198.092 where: short stacking energy: -79.637 Base-Backbone interact. energy: -0.425 local terms energy: -89.530796 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -21.242 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -304.404561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.404561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.404561 (E_RNA) where: Base-Base interactions energy: -209.211 where: short stacking energy: -79.603 Base-Backbone interact. energy: -0.583 local terms energy: -94.610608 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -22.908 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: 332 Temperature: 1.100000 Total energy: -247.795085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.795085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.795085 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.311 local terms energy: -90.772751 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -15.345 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: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -257.962176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.962176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.962176 (E_RNA) where: Base-Base interactions energy: -175.689 where: short stacking energy: -57.428 Base-Backbone interact. energy: -0.603 local terms energy: -81.670256 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -16.936 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -169.517437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.517437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.517437 (E_RNA) where: Base-Base interactions energy: -105.718 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.436 local terms energy: -63.363048 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -3.691 tors. eta vs tors. theta energy: -8.647 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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -169.471654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.471654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.659058 (E_RNA) where: Base-Base interactions energy: -98.397 where: short stacking energy: -54.792 Base-Backbone interact. energy: 0.198 local terms energy: -71.460091 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -163.906159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.906159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.263359 (E_RNA) where: Base-Base interactions energy: -85.735 where: short stacking energy: -52.616 Base-Backbone interact. energy: -0.228 local terms energy: -78.299832 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.357 (S_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: 332 Temperature: 1.350000 Total energy: -146.268923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.268923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.277045 (E_RNA) where: Base-Base interactions energy: -82.348 where: short stacking energy: -46.711 Base-Backbone interact. energy: 0.770 local terms energy: -64.699080 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -1.660 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -326.272298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.272298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.475636 (E_RNA) where: Base-Base interactions energy: -227.715 where: short stacking energy: -88.942 Base-Backbone interact. energy: -0.143 local terms energy: -98.617824 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -327.968524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.968524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.087613 (E_RNA) where: Base-Base interactions energy: -225.885 where: short stacking energy: -90.963 Base-Backbone interact. energy: -1.010 local terms energy: -101.192485 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.119 (S_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: 333 Temperature: 1.000000 Total energy: -301.949319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.949319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.996467 (E_RNA) where: Base-Base interactions energy: -207.656 where: short stacking energy: -76.859 Base-Backbone interact. energy: 0.105 local terms energy: -94.445327 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -271.220493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.220493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.250137 (E_RNA) where: Base-Base interactions energy: -188.254 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.279 local terms energy: -82.717179 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -278.209496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.209496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.358593 (E_RNA) where: Base-Base interactions energy: -183.472 where: short stacking energy: -66.458 Base-Backbone interact. energy: -0.265 local terms energy: -94.622278 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -248.143384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.143384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.195928 (E_RNA) where: Base-Base interactions energy: -161.881 where: short stacking energy: -60.466 Base-Backbone interact. energy: 0.226 local terms energy: -86.541265 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -173.623773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.623773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.623773 (E_RNA) where: Base-Base interactions energy: -94.773 where: short stacking energy: -47.366 Base-Backbone interact. energy: -0.959 local terms energy: -77.891361 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -4.888 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -162.185752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.185752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.185752 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -40.308 Base-Backbone interact. energy: -0.447 local terms energy: -65.602310 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -1.752 tors. eta vs tors. theta energy: -5.781 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -152.785179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.785179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.934124 (E_RNA) where: Base-Base interactions energy: -84.460 where: short stacking energy: -45.781 Base-Backbone interact. energy: -0.234 local terms energy: -68.240118 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.149 (S_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: 333 Temperature: 1.350000 Total energy: -156.734163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.734163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.950819 (E_RNA) where: Base-Base interactions energy: -87.911 where: short stacking energy: -49.887 Base-Backbone interact. energy: -0.194 local terms energy: -68.846209 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -11.318 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -322.063136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.063136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.289600 (E_RNA) where: Base-Base interactions energy: -225.581 where: short stacking energy: -72.089 Base-Backbone interact. energy: -0.998 local terms energy: -95.710302 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. 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: -319.831582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.831582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.831582 (E_RNA) where: Base-Base interactions energy: -220.904 where: short stacking energy: -89.749 Base-Backbone interact. energy: 2.691 local terms energy: -101.619062 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -26.727 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: 334 Temperature: 1.000000 Total energy: -301.746918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.746918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.865252 (E_RNA) where: Base-Base interactions energy: -217.794 where: short stacking energy: -76.349 Base-Backbone interact. energy: -1.082 local terms energy: -82.988982 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.118 (S_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: 334 Temperature: 1.050000 Total energy: -278.619938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.619938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.638428 (E_RNA) where: Base-Base interactions energy: -186.958 where: short stacking energy: -68.699 Base-Backbone interact. energy: -0.643 local terms energy: -91.037218 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.018 (S_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: 334 Temperature: 1.100000 Total energy: -259.670628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.670628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.692915 (E_RNA) where: Base-Base interactions energy: -178.024 where: short stacking energy: -68.321 Base-Backbone interact. energy: 1.493 local terms energy: -83.162353 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -285.073869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.073869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.141888 (E_RNA) where: Base-Base interactions energy: -194.423 where: short stacking energy: -76.375 Base-Backbone interact. energy: -0.420 local terms energy: -90.298475 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -184.811899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.811899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.851992 (E_RNA) where: Base-Base interactions energy: -104.915 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.713 local terms energy: -79.223793 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.040 (S_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: -169.403965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.403965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.403965 (E_RNA) where: Base-Base interactions energy: -90.483 where: short stacking energy: -51.568 Base-Backbone interact. energy: -0.096 local terms energy: -78.824453 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: -13.922 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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -173.504209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.504209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.525588 (E_RNA) where: Base-Base interactions energy: -98.554 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.375 local terms energy: -74.596344 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.021 (S_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: 334 Temperature: 1.350000 Total energy: -149.808504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.808504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.962041 (E_RNA) where: Base-Base interactions energy: -93.355 where: short stacking energy: -49.062 Base-Backbone interact. energy: 0.749 local terms energy: -57.356617 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -2.047 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -328.858621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.858621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.858621 (E_RNA) where: Base-Base interactions energy: -234.461 where: short stacking energy: -81.044 Base-Backbone interact. energy: 1.174 local terms energy: -95.571309 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -18.739 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -298.378628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.378628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378628 (E_RNA) where: Base-Base interactions energy: -197.981 where: short stacking energy: -78.996 Base-Backbone interact. energy: -0.451 local terms energy: -99.946226 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -20.636 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: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -319.027184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.027184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.027184 (E_RNA) where: Base-Base interactions energy: -221.491 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.307 local terms energy: -97.229450 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -25.238 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: 335 Temperature: 1.050000 Total energy: -284.221737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.221737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.363480 (E_RNA) where: Base-Base interactions energy: -186.659 where: short stacking energy: -80.212 Base-Backbone interact. energy: -0.225 local terms energy: -97.479390 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.142 (S_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: 335 Temperature: 1.100000 Total energy: -254.358591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.358591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.371836 (E_RNA) where: Base-Base interactions energy: -171.421 where: short stacking energy: -59.079 Base-Backbone interact. energy: -0.490 local terms energy: -82.460679 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -266.618850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.618850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.701230 (E_RNA) where: Base-Base interactions energy: -186.837 where: short stacking energy: -68.642 Base-Backbone interact. energy: 0.094 local terms energy: -79.958440 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -175.285588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.285588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.285588 (E_RNA) where: Base-Base interactions energy: -95.720 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.240 local terms energy: -79.325757 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -8.762 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -185.802013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.802013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.081139 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -54.291 Base-Backbone interact. energy: -0.215 local terms energy: -82.257909 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.279 (S_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: -161.197074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.197074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.197074 (E_RNA) where: Base-Base interactions energy: -82.728 where: short stacking energy: -53.521 Base-Backbone interact. energy: 1.461 local terms energy: -79.929671 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -162.307149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.307149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.307149 (E_RNA) where: Base-Base interactions energy: -92.259 where: short stacking energy: -47.381 Base-Backbone interact. energy: -0.180 local terms energy: -69.867874 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -10.060 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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -327.572887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.572887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.585674 (E_RNA) where: Base-Base interactions energy: -226.612 where: short stacking energy: -77.994 Base-Backbone interact. energy: -1.068 local terms energy: -99.906272 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -2.224 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 0.013 (S_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: 336 Temperature: 0.950000 Total energy: -303.547968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.547968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.683075 (E_RNA) where: Base-Base interactions energy: -205.131 where: short stacking energy: -75.287 Base-Backbone interact. energy: -0.505 local terms energy: -98.046346 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -320.089674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.089674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.198355 (E_RNA) where: Base-Base interactions energy: -215.799 where: short stacking energy: -85.925 Base-Backbone interact. energy: -1.175 local terms energy: -103.224011 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.109 (S_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: 336 Temperature: 1.050000 Total energy: -273.910642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.910642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.934904 (E_RNA) where: Base-Base interactions energy: -184.071 where: short stacking energy: -72.903 Base-Backbone interact. energy: -0.207 local terms energy: -89.657508 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -279.472982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.472982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.493505 (E_RNA) where: Base-Base interactions energy: -197.934 where: short stacking energy: -69.881 Base-Backbone interact. energy: -0.086 local terms energy: -81.473342 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -234.075759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.075759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.201568 (E_RNA) where: Base-Base interactions energy: -153.310 where: short stacking energy: -60.249 Base-Backbone interact. energy: -0.317 local terms energy: -80.574669 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -13.472 Dist. restrs. and SS energy: 0.126 (S_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: 336 Temperature: 1.200000 Total energy: -170.913494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.913494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.988362 (E_RNA) where: Base-Base interactions energy: -100.285 where: short stacking energy: -54.328 Base-Backbone interact. energy: -0.238 local terms energy: -70.464852 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.075 (S_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: 336 Temperature: 1.250000 Total energy: -163.635877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.635877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.756214 (E_RNA) where: Base-Base interactions energy: -86.343 where: short stacking energy: -41.129 Base-Backbone interact. energy: -0.105 local terms energy: -77.307700 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -156.125194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.125194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.639209 (E_RNA) where: Base-Base interactions energy: -85.290 where: short stacking energy: -42.697 Base-Backbone interact. energy: -0.141 local terms energy: -71.208475 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.514 (S_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: 336 Temperature: 1.350000 Total energy: -157.227277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.227277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.246478 (E_RNA) where: Base-Base interactions energy: -79.494 where: short stacking energy: -50.873 Base-Backbone interact. energy: -0.197 local terms energy: -77.555956 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -12.190 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -329.608892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.608892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.612286 (E_RNA) where: Base-Base interactions energy: -236.162 where: short stacking energy: -87.635 Base-Backbone interact. energy: 1.102 local terms energy: -94.552071 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -322.748808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.748808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.894884 (E_RNA) where: Base-Base interactions energy: -217.256 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.510 local terms energy: -105.128031 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.146 (S_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: 337 Temperature: 1.000000 Total energy: -299.800513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.800513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.829105 (E_RNA) where: Base-Base interactions energy: -207.983 where: short stacking energy: -75.755 Base-Backbone interact. energy: -0.838 local terms energy: -91.008048 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.029 (S_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: 337 Temperature: 1.050000 Total energy: -286.588118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.588118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.588118 (E_RNA) where: Base-Base interactions energy: -190.389 where: short stacking energy: -77.401 Base-Backbone interact. energy: -0.377 local terms energy: -95.822639 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -21.936 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -296.043929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.043929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.043929 (E_RNA) where: Base-Base interactions energy: -223.049 where: short stacking energy: -81.464 Base-Backbone interact. energy: -0.705 local terms energy: -72.290780 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -17.425 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -244.355632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.355632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.404425 (E_RNA) where: Base-Base interactions energy: -158.754 where: short stacking energy: -69.242 Base-Backbone interact. energy: -0.441 local terms energy: -85.210044 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -172.914726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.914726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.914726 (E_RNA) where: Base-Base interactions energy: -93.825 where: short stacking energy: -57.563 Base-Backbone interact. energy: -0.093 local terms energy: -78.996318 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -13.831 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: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -178.660047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.660047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.695633 (E_RNA) where: Base-Base interactions energy: -99.275 where: short stacking energy: -59.536 Base-Backbone interact. energy: -0.251 local terms energy: -79.169234 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.036 (S_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: 337 Temperature: 1.300000 Total energy: -166.795216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.795216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.795216 (E_RNA) where: Base-Base interactions energy: -91.434 where: short stacking energy: -49.933 Base-Backbone interact. energy: 1.418 local terms energy: -76.780004 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -156.266008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.266008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.329403 (E_RNA) where: Base-Base interactions energy: -95.355 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.338 local terms energy: -60.636715 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -323.684023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.684023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.704095 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.165 local terms energy: -89.201048 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -316.276256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.276256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.276256 (E_RNA) where: Base-Base interactions energy: -223.756 where: short stacking energy: -82.590 Base-Backbone interact. energy: -0.483 local terms energy: -92.037838 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -291.693285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.693285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.693285 (E_RNA) where: Base-Base interactions energy: -196.914 where: short stacking energy: -77.787 Base-Backbone interact. energy: 0.166 local terms energy: -94.945899 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -271.975216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.975216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.172591 (E_RNA) where: Base-Base interactions energy: -184.214 where: short stacking energy: -83.181 Base-Backbone interact. energy: -0.643 local terms energy: -87.315882 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -277.678816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.678816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.678816 (E_RNA) where: Base-Base interactions energy: -188.872 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.017 local terms energy: -88.789658 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -16.156 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: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -242.250125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.250125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.250125 (E_RNA) where: Base-Base interactions energy: -149.954 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.232 local terms energy: -92.064701 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -23.338 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: 338 Temperature: 1.200000 Total energy: -169.955121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.955121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.148525 (E_RNA) where: Base-Base interactions energy: -93.446 where: short stacking energy: -59.462 Base-Backbone interact. energy: 0.093 local terms energy: -76.795143 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -165.791200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.791200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.953052 (E_RNA) where: Base-Base interactions energy: -89.523 where: short stacking energy: -46.846 Base-Backbone interact. energy: -0.497 local terms energy: -75.932908 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.162 (S_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: 338 Temperature: 1.300000 Total energy: -147.993274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.993274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.135570 (E_RNA) where: Base-Base interactions energy: -80.116 where: short stacking energy: -37.014 Base-Backbone interact. energy: 2.001 local terms energy: -70.020635 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.142 (S_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: -157.477384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.477384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.532616 (E_RNA) where: Base-Base interactions energy: -101.633 where: short stacking energy: -53.298 Base-Backbone interact. energy: 0.348 local terms energy: -56.246785 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -335.950416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.950416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.956730 (E_RNA) where: Base-Base interactions energy: -234.706 where: short stacking energy: -93.898 Base-Backbone interact. energy: 2.258 local terms energy: -103.508497 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.006 (S_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: 339 Temperature: 0.950000 Total energy: -299.793532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.793532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.874654 (E_RNA) where: Base-Base interactions energy: -202.938 where: short stacking energy: -75.057 Base-Backbone interact. energy: -0.271 local terms energy: -96.665043 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.081 (S_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: 339 Temperature: 1.000000 Total energy: -309.774064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.774064 (E_RNA) where: Base-Base interactions energy: -220.875 where: short stacking energy: -77.799 Base-Backbone interact. energy: -0.908 local terms energy: -87.991060 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -17.947 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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -294.339734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.339734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.409453 (E_RNA) where: Base-Base interactions energy: -195.422 where: short stacking energy: -79.611 Base-Backbone interact. energy: -1.798 local terms energy: -97.188911 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.070 (S_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: 339 Temperature: 1.100000 Total energy: -270.674665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.674665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.776325 (E_RNA) where: Base-Base interactions energy: -188.751 where: short stacking energy: -80.466 Base-Backbone interact. energy: -0.494 local terms energy: -81.532075 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -251.465116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.465116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.565786 (E_RNA) where: Base-Base interactions energy: -161.149 where: short stacking energy: -70.390 Base-Backbone interact. energy: -0.258 local terms energy: -90.158732 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -159.748438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.748438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.195719 (E_RNA) where: Base-Base interactions energy: -82.185 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.136 local terms energy: -77.874935 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -9.340 Dist. restrs. and SS energy: 0.447 (S_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: 339 Temperature: 1.250000 Total energy: -173.159078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.159078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.217835 (E_RNA) where: Base-Base interactions energy: -89.173 where: short stacking energy: -45.087 Base-Backbone interact. energy: -0.163 local terms energy: -83.881963 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -152.266393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.266393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.301479 (E_RNA) where: Base-Base interactions energy: -93.732 where: short stacking energy: -52.234 Base-Backbone interact. energy: 0.689 local terms energy: -59.259188 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.035 (S_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: -151.897848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.897848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.995678 (E_RNA) where: Base-Base interactions energy: -83.070 where: short stacking energy: -42.698 Base-Backbone interact. energy: -0.132 local terms energy: -68.793260 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. 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: -329.832013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.832013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.832013 (E_RNA) where: Base-Base interactions energy: -227.984 where: short stacking energy: -98.303 Base-Backbone interact. energy: -1.208 local terms energy: -100.640485 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -26.323 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -307.381642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.381642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.381642 (E_RNA) where: Base-Base interactions energy: -206.877 where: short stacking energy: -77.849 Base-Backbone interact. energy: 0.880 local terms energy: -101.383705 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -19.636 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: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -292.589598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.589598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.620938 (E_RNA) where: Base-Base interactions energy: -195.865 where: short stacking energy: -83.137 Base-Backbone interact. energy: -0.135 local terms energy: -96.620979 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.031 (S_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: 340 Temperature: 1.050000 Total energy: -306.280386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.280386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.751653 (E_RNA) where: Base-Base interactions energy: -214.322 where: short stacking energy: -74.861 Base-Backbone interact. energy: -0.861 local terms energy: -91.568328 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.471 (S_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: 340 Temperature: 1.100000 Total energy: -255.348924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.348924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.365433 (E_RNA) where: Base-Base interactions energy: -169.319 where: short stacking energy: -64.146 Base-Backbone interact. energy: -0.158 local terms energy: -85.887942 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.017 (S_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: 340 Temperature: 1.150000 Total energy: -270.322959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.322959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.322959 (E_RNA) where: Base-Base interactions energy: -182.872 where: short stacking energy: -87.664 Base-Backbone interact. energy: -0.197 local terms energy: -87.254097 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -167.443876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.443876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.654030 (E_RNA) where: Base-Base interactions energy: -88.418 where: short stacking energy: -42.719 Base-Backbone interact. energy: -0.469 local terms energy: -78.767492 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.210 (S_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: -154.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.094247 (E_RNA) where: Base-Base interactions energy: -80.103 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.199 local terms energy: -73.792391 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -165.516084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.516084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.634935 (E_RNA) where: Base-Base interactions energy: -95.820 where: short stacking energy: -47.151 Base-Backbone interact. energy: -1.283 local terms energy: -68.531881 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.119 (S_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: 340 Temperature: 1.350000 Total energy: -152.909406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.909406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.110185 (E_RNA) where: Base-Base interactions energy: -88.295 where: short stacking energy: -39.930 Base-Backbone interact. energy: 0.227 local terms energy: -65.042436 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. 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: -318.573840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.573840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.673642 (E_RNA) where: Base-Base interactions energy: -217.825 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.458 local terms energy: -100.390421 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.100 (S_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: 341 Temperature: 0.950000 Total energy: -295.148919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.148919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.195073 (E_RNA) where: Base-Base interactions energy: -207.111 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.298 local terms energy: -87.786084 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.046 (S_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: 341 Temperature: 1.000000 Total energy: -293.494060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.494060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.494060 (E_RNA) where: Base-Base interactions energy: -191.578 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.229 local terms energy: -101.687139 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -21.074 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: 341 Temperature: 1.050000 Total energy: -312.545661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.545661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.583938 (E_RNA) where: Base-Base interactions energy: -220.161 where: short stacking energy: -78.286 Base-Backbone interact. energy: -1.099 local terms energy: -91.323735 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -254.172738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.172738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.180673 (E_RNA) where: Base-Base interactions energy: -172.269 where: short stacking energy: -70.112 Base-Backbone interact. energy: 1.892 local terms energy: -83.803749 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.008 (S_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: 341 Temperature: 1.150000 Total energy: -284.998241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.998241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.064158 (E_RNA) where: Base-Base interactions energy: -181.818 where: short stacking energy: -76.196 Base-Backbone interact. energy: -0.489 local terms energy: -102.756860 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -166.479851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.479851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.503640 (E_RNA) where: Base-Base interactions energy: -90.544 where: short stacking energy: -48.227 Base-Backbone interact. energy: -0.299 local terms energy: -75.660282 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: 0.024 (S_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: 341 Temperature: 1.250000 Total energy: -158.254031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.254031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.333370 (E_RNA) where: Base-Base interactions energy: -93.418 where: short stacking energy: -47.844 Base-Backbone interact. energy: -0.493 local terms energy: -64.422608 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -144.976286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.976286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.002610 (E_RNA) where: Base-Base interactions energy: -81.852 where: short stacking energy: -41.162 Base-Backbone interact. energy: 1.155 local terms energy: -64.305430 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.026 (S_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: 341 Temperature: 1.350000 Total energy: -156.486264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.486264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.659891 (E_RNA) where: Base-Base interactions energy: -83.159 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.099 local terms energy: -73.402164 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. 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: -326.210954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.210954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.291923 (E_RNA) where: Base-Base interactions energy: -221.994 where: short stacking energy: -87.203 Base-Backbone interact. energy: -0.640 local terms energy: -103.658344 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.081 (S_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: 342 Temperature: 0.950000 Total energy: -296.097358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.097358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.097358 (E_RNA) where: Base-Base interactions energy: -197.417 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.792 local terms energy: -97.888431 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -15.871 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: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -312.223305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.223305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.309921 (E_RNA) where: Base-Base interactions energy: -232.235 where: short stacking energy: -84.992 Base-Backbone interact. energy: 0.044 local terms energy: -80.118761 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.087 (S_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: 342 Temperature: 1.050000 Total energy: -290.729689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.729689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.819078 (E_RNA) where: Base-Base interactions energy: -191.018 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.388 local terms energy: -99.413286 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.089 (S_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: 342 Temperature: 1.100000 Total energy: -275.017053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.017053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.092624 (E_RNA) where: Base-Base interactions energy: -182.829 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.629 local terms energy: -91.634186 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -246.666202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.666202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.742552 (E_RNA) where: Base-Base interactions energy: -163.242 where: short stacking energy: -69.959 Base-Backbone interact. energy: 0.689 local terms energy: -84.190166 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -190.700838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.700838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.700838 (E_RNA) where: Base-Base interactions energy: -94.868 where: short stacking energy: -55.586 Base-Backbone interact. energy: -0.261 local terms energy: -95.571953 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -15.783 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -153.188872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.188872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.580375 (E_RNA) where: Base-Base interactions energy: -84.734 where: short stacking energy: -49.012 Base-Backbone interact. energy: -0.347 local terms energy: -68.499337 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -160.698540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.698540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.766361 (E_RNA) where: Base-Base interactions energy: -91.902 where: short stacking energy: -49.553 Base-Backbone interact. energy: 0.133 local terms energy: -68.997507 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -148.431233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.431233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.462905 (E_RNA) where: Base-Base interactions energy: -81.707 where: short stacking energy: -44.960 Base-Backbone interact. energy: -0.080 local terms energy: -66.675874 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -323.484864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.484864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.484864 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -81.448 Base-Backbone interact. energy: 0.153 local terms energy: -94.872481 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -17.251 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: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -323.871553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.871553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.903830 (E_RNA) where: Base-Base interactions energy: -218.538 where: short stacking energy: -81.024 Base-Backbone interact. energy: -1.332 local terms energy: -104.033313 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -291.037794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.037794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.047502 (E_RNA) where: Base-Base interactions energy: -203.555 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.549 local terms energy: -86.943282 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 0.010 (S_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: 343 Temperature: 1.050000 Total energy: -298.315277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.315277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.315277 (E_RNA) where: Base-Base interactions energy: -201.658 where: short stacking energy: -76.717 Base-Backbone interact. energy: -0.542 local terms energy: -96.115318 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -23.056 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: 343 Temperature: 1.100000 Total energy: -287.881256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.881256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.945466 (E_RNA) where: Base-Base interactions energy: -190.261 where: short stacking energy: -97.599 Base-Backbone interact. energy: 1.375 local terms energy: -99.059496 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. 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: -244.611421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.611421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.659012 (E_RNA) where: Base-Base interactions energy: -156.437 where: short stacking energy: -66.919 Base-Backbone interact. energy: 0.899 local terms energy: -89.121609 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -166.713683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.713683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.881482 (E_RNA) where: Base-Base interactions energy: -90.444 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.705 local terms energy: -75.732734 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 0.168 (S_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: -172.211576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.211576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.220763 (E_RNA) where: Base-Base interactions energy: -99.401 where: short stacking energy: -52.413 Base-Backbone interact. energy: -0.024 local terms energy: -72.795174 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -159.352447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.352447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.356470 (E_RNA) where: Base-Base interactions energy: -92.613 where: short stacking energy: -43.835 Base-Backbone interact. energy: 0.049 local terms energy: -66.792466 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -157.630956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.630956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.630956 (E_RNA) where: Base-Base interactions energy: -84.431 where: short stacking energy: -44.506 Base-Backbone interact. energy: -0.362 local terms energy: -72.837652 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -12.503 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: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -323.416907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.416907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.525169 (E_RNA) where: Base-Base interactions energy: -228.727 where: short stacking energy: -85.600 Base-Backbone interact. energy: -0.613 local terms energy: -94.185153 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. 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: -324.667431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.667431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.667431 (E_RNA) where: Base-Base interactions energy: -232.492 where: short stacking energy: -89.603 Base-Backbone interact. energy: -0.992 local terms energy: -91.183547 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -15.944 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: 344 Temperature: 1.000000 Total energy: -294.950950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.950950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.968839 (E_RNA) where: Base-Base interactions energy: -191.738 where: short stacking energy: -84.914 Base-Backbone interact. energy: -0.390 local terms energy: -102.840021 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -286.508300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.508300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.516683 (E_RNA) where: Base-Base interactions energy: -202.006 where: short stacking energy: -73.702 Base-Backbone interact. energy: -0.024 local terms energy: -84.486859 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 0.008 (S_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: 344 Temperature: 1.100000 Total energy: -285.588696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.588696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.704912 (E_RNA) where: Base-Base interactions energy: -207.405 where: short stacking energy: -76.451 Base-Backbone interact. energy: 2.720 local terms energy: -81.019634 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. 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: -241.515058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.515058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.609871 (E_RNA) where: Base-Base interactions energy: -166.991 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.578 local terms energy: -74.041510 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.095 (S_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: 344 Temperature: 1.200000 Total energy: -180.692213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.692213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.694736 (E_RNA) where: Base-Base interactions energy: -100.081 where: short stacking energy: -56.345 Base-Backbone interact. energy: -0.299 local terms energy: -80.315181 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.003 (S_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: 344 Temperature: 1.250000 Total energy: -162.516943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.516943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.729216 (E_RNA) where: Base-Base interactions energy: -97.657 where: short stacking energy: -55.661 Base-Backbone interact. energy: -0.306 local terms energy: -64.766059 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -156.506964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.506964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.603060 (E_RNA) where: Base-Base interactions energy: -90.451 where: short stacking energy: -43.173 Base-Backbone interact. energy: 0.128 local terms energy: -66.280129 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.096 (S_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: 344 Temperature: 1.350000 Total energy: -150.577612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.577612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.617571 (E_RNA) where: Base-Base interactions energy: -81.349 where: short stacking energy: -38.022 Base-Backbone interact. energy: 0.726 local terms energy: -69.994777 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -331.246580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.246580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.323427 (E_RNA) where: Base-Base interactions energy: -229.501 where: short stacking energy: -79.335 Base-Backbone interact. energy: -0.717 local terms energy: -101.105233 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. 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: -325.749290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.749290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.749290 (E_RNA) where: Base-Base interactions energy: -229.212 where: short stacking energy: -85.385 Base-Backbone interact. energy: -0.866 local terms energy: -95.671193 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -24.260 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: 345 Temperature: 1.000000 Total energy: -286.849722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.849722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.849722 (E_RNA) where: Base-Base interactions energy: -188.902 where: short stacking energy: -78.831 Base-Backbone interact. energy: -0.560 local terms energy: -97.387682 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -20.524 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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -282.926756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.926756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.010342 (E_RNA) where: Base-Base interactions energy: -194.278 where: short stacking energy: -68.942 Base-Backbone interact. energy: -0.345 local terms energy: -88.387306 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.084 (S_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: 345 Temperature: 1.100000 Total energy: -276.680104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.714845 (E_RNA) where: Base-Base interactions energy: -187.677 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.626 local terms energy: -88.412504 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. 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: -237.339767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.339767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.581492 (E_RNA) where: Base-Base interactions energy: -145.451 where: short stacking energy: -69.174 Base-Backbone interact. energy: -0.608 local terms energy: -91.523038 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.242 (S_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: 345 Temperature: 1.200000 Total energy: -155.833511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.833511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.018410 (E_RNA) where: Base-Base interactions energy: -83.902 where: short stacking energy: -44.537 Base-Backbone interact. energy: -0.231 local terms energy: -71.885332 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -155.908716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.908716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.949199 (E_RNA) where: Base-Base interactions energy: -99.064 where: short stacking energy: -45.152 Base-Backbone interact. energy: 0.924 local terms energy: -57.808811 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.040 (S_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: 345 Temperature: 1.300000 Total energy: -153.480444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.480444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.508730 (E_RNA) where: Base-Base interactions energy: -91.910 where: short stacking energy: -54.085 Base-Backbone interact. energy: 2.424 local terms energy: -64.022541 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.028 (S_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: 345 Temperature: 1.350000 Total energy: -151.400468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.400468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.474806 (E_RNA) where: Base-Base interactions energy: -86.327 where: short stacking energy: -43.854 Base-Backbone interact. energy: -0.110 local terms energy: -65.037679 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -3.091 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -325.773742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.773742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.790744 (E_RNA) where: Base-Base interactions energy: -228.747 where: short stacking energy: -85.950 Base-Backbone interact. energy: -0.796 local terms energy: -96.247502 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -330.781368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.781368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.905054 (E_RNA) where: Base-Base interactions energy: -239.564 where: short stacking energy: -92.098 Base-Backbone interact. energy: -0.114 local terms energy: -91.226950 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. 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: -290.568462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.568462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.568462 (E_RNA) where: Base-Base interactions energy: -202.301 where: short stacking energy: -78.919 Base-Backbone interact. energy: -0.626 local terms energy: -87.640811 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -15.757 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: 346 Temperature: 1.050000 Total energy: -285.738867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.738867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.738867 (E_RNA) where: Base-Base interactions energy: -194.668 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.946 local terms energy: -90.124664 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -29.744 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -261.064847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.064847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.065380 (E_RNA) where: Base-Base interactions energy: -166.949 where: short stacking energy: -74.956 Base-Backbone interact. energy: -0.106 local terms energy: -94.009928 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.001 (S_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: 346 Temperature: 1.150000 Total energy: -268.886789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.886789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.899507 (E_RNA) where: Base-Base interactions energy: -178.829 where: short stacking energy: -63.582 Base-Backbone interact. energy: -0.591 local terms energy: -89.480029 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -158.368634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.368634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.614652 (E_RNA) where: Base-Base interactions energy: -88.960 where: short stacking energy: -46.443 Base-Backbone interact. energy: -0.292 local terms energy: -69.362441 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.246 (S_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: 346 Temperature: 1.250000 Total energy: -163.965304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.965304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.020166 (E_RNA) where: Base-Base interactions energy: -96.574 where: short stacking energy: -55.751 Base-Backbone interact. energy: -0.267 local terms energy: -67.179266 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -159.371923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.371923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.904090 (E_RNA) where: Base-Base interactions energy: -83.450 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.014 local terms energy: -76.439840 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.532 (S_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: 346 Temperature: 1.350000 Total energy: -148.623790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.623790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.840345 (E_RNA) where: Base-Base interactions energy: -81.482 where: short stacking energy: -47.288 Base-Backbone interact. energy: -0.113 local terms energy: -67.245005 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -328.167690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.167690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.277488 (E_RNA) where: Base-Base interactions energy: -234.326 where: short stacking energy: -87.803 Base-Backbone interact. energy: -0.544 local terms energy: -93.407424 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -319.013880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.013880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.018989 (E_RNA) where: Base-Base interactions energy: -223.667 where: short stacking energy: -80.831 Base-Backbone interact. energy: -0.870 local terms energy: -94.482848 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. 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: -280.752205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.752205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.770331 (E_RNA) where: Base-Base interactions energy: -188.202 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.453 local terms energy: -92.114934 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.018 (S_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: 347 Temperature: 1.050000 Total energy: -268.064181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.064181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.322355 (E_RNA) where: Base-Base interactions energy: -171.739 where: short stacking energy: -71.875 Base-Backbone interact. energy: -0.440 local terms energy: -96.143341 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. 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: -279.575950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.575950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.575950 (E_RNA) where: Base-Base interactions energy: -193.387 where: short stacking energy: -79.454 Base-Backbone interact. energy: -0.100 local terms energy: -86.088692 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -24.685 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -265.941915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.941915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.941915 (E_RNA) where: Base-Base interactions energy: -190.784 where: short stacking energy: -73.459 Base-Backbone interact. energy: 1.812 local terms energy: -76.970217 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -17.771 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: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -157.867301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.867301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.878248 (E_RNA) where: Base-Base interactions energy: -81.864 where: short stacking energy: -48.001 Base-Backbone interact. energy: -0.302 local terms energy: -75.712282 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.011 (S_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: 347 Temperature: 1.250000 Total energy: -153.921679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.921679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.921679 (E_RNA) where: Base-Base interactions energy: -89.167 where: short stacking energy: -52.142 Base-Backbone interact. energy: -0.180 local terms energy: -64.574180 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -5.196 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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -149.863879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.863879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.901206 (E_RNA) where: Base-Base interactions energy: -76.658 where: short stacking energy: -39.187 Base-Backbone interact. energy: -0.084 local terms energy: -73.158822 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.037 (S_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: 347 Temperature: 1.350000 Total energy: -165.414646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.414646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.418036 (E_RNA) where: Base-Base interactions energy: -103.818 where: short stacking energy: -40.616 Base-Backbone interact. energy: 2.650 local terms energy: -64.249649 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -327.575513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.575513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.656566 (E_RNA) where: Base-Base interactions energy: -226.096 where: short stacking energy: -79.089 Base-Backbone interact. energy: -0.917 local terms energy: -100.643952 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -320.967626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.967626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.989335 (E_RNA) where: Base-Base interactions energy: -222.257 where: short stacking energy: -86.809 Base-Backbone interact. energy: -1.669 local terms energy: -97.063031 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -287.535091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.535091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.535091 (E_RNA) where: Base-Base interactions energy: -191.588 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.384 local terms energy: -95.563074 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -22.025 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: 348 Temperature: 1.050000 Total energy: -270.612664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.612664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.713550 (E_RNA) where: Base-Base interactions energy: -174.231 where: short stacking energy: -75.382 Base-Backbone interact. energy: -0.092 local terms energy: -96.390710 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.101 (S_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: 348 Temperature: 1.100000 Total energy: -268.949998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.949998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.953818 (E_RNA) where: Base-Base interactions energy: -183.501 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.370 local terms energy: -85.083183 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -279.649725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.649725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.790221 (E_RNA) where: Base-Base interactions energy: -188.871 where: short stacking energy: -72.799 Base-Backbone interact. energy: -1.521 local terms energy: -89.398185 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.140 (S_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: 348 Temperature: 1.200000 Total energy: -156.050448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.050448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.118872 (E_RNA) where: Base-Base interactions energy: -81.949 where: short stacking energy: -41.948 Base-Backbone interact. energy: -1.023 local terms energy: -73.146896 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.068 (S_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: 348 Temperature: 1.250000 Total energy: -163.829397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.829397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.847109 (E_RNA) where: Base-Base interactions energy: -88.199 where: short stacking energy: -47.021 Base-Backbone interact. energy: -0.196 local terms energy: -75.452446 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.018 (S_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: 348 Temperature: 1.300000 Total energy: -152.164645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.164645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.197324 (E_RNA) where: Base-Base interactions energy: -86.222 where: short stacking energy: -40.342 Base-Backbone interact. energy: 2.181 local terms energy: -68.156390 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.033 (S_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: -153.768412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.768412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.802284 (E_RNA) where: Base-Base interactions energy: -81.438 where: short stacking energy: -31.774 Base-Backbone interact. energy: -0.621 local terms energy: -71.743760 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. 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: -326.463797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.463797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.463797 (E_RNA) where: Base-Base interactions energy: -222.294 where: short stacking energy: -77.636 Base-Backbone interact. energy: -0.095 local terms energy: -104.074665 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -20.288 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: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -323.183129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.183129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.183129 (E_RNA) where: Base-Base interactions energy: -227.297 where: short stacking energy: -81.741 Base-Backbone interact. energy: -0.949 local terms energy: -94.938107 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -287.758787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.758787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.923288 (E_RNA) where: Base-Base interactions energy: -184.664 where: short stacking energy: -66.325 Base-Backbone interact. energy: -0.748 local terms energy: -102.511645 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.165 (S_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: 349 Temperature: 1.050000 Total energy: -280.434797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.434797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.455021 (E_RNA) where: Base-Base interactions energy: -191.677 where: short stacking energy: -75.890 Base-Backbone interact. energy: -0.589 local terms energy: -88.189500 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.020 (S_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: 349 Temperature: 1.100000 Total energy: -255.258187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.258187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.326023 (E_RNA) where: Base-Base interactions energy: -165.477 where: short stacking energy: -71.183 Base-Backbone interact. energy: -0.254 local terms energy: -89.594710 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -265.257350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.257350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.418341 (E_RNA) where: Base-Base interactions energy: -179.510 where: short stacking energy: -62.777 Base-Backbone interact. energy: -0.494 local terms energy: -85.414450 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -165.405783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.405783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.567931 (E_RNA) where: Base-Base interactions energy: -88.142 where: short stacking energy: -46.071 Base-Backbone interact. energy: 0.239 local terms energy: -77.664343 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.162 (S_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: 349 Temperature: 1.250000 Total energy: -177.989716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.989716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.362811 (E_RNA) where: Base-Base interactions energy: -94.077 where: short stacking energy: -57.814 Base-Backbone interact. energy: 0.644 local terms energy: -84.930108 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -157.295991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.295991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.688599 (E_RNA) where: Base-Base interactions energy: -83.600 where: short stacking energy: -44.986 Base-Backbone interact. energy: -0.052 local terms energy: -74.037003 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.393 (S_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: -150.981923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.981923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.981923 (E_RNA) where: Base-Base interactions energy: -70.292 where: short stacking energy: -33.996 Base-Backbone interact. energy: -0.125 local terms energy: -80.564273 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -10.304 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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -324.984232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.984232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.020336 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -85.618 Base-Backbone interact. energy: 2.274 local terms energy: -97.938081 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -321.620435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.620435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.620435 (E_RNA) where: Base-Base interactions energy: -227.781 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.717 local terms energy: -93.121517 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -289.150247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.150247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.285509 (E_RNA) where: Base-Base interactions energy: -195.394 where: short stacking energy: -76.594 Base-Backbone interact. energy: -0.659 local terms energy: -93.232335 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -284.734550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.734550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.751429 (E_RNA) where: Base-Base interactions energy: -192.683 where: short stacking energy: -73.467 Base-Backbone interact. energy: -0.434 local terms energy: -91.634418 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. 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: -281.380783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.380783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.447478 (E_RNA) where: Base-Base interactions energy: -191.579 where: short stacking energy: -71.412 Base-Backbone interact. energy: -0.248 local terms energy: -89.620273 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. 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: -241.755472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.755472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.773405 (E_RNA) where: Base-Base interactions energy: -155.424 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.459 local terms energy: -85.890778 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.018 (S_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: 350 Temperature: 1.200000 Total energy: -184.170126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.170126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.173937 (E_RNA) where: Base-Base interactions energy: -97.242 where: short stacking energy: -55.793 Base-Backbone interact. energy: -0.801 local terms energy: -86.131431 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -155.888391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.888391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.905666 (E_RNA) where: Base-Base interactions energy: -86.437 where: short stacking energy: -48.370 Base-Backbone interact. energy: -0.346 local terms energy: -69.123496 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.017 (S_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: -146.872301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.872301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.957698 (E_RNA) where: Base-Base interactions energy: -72.797 where: short stacking energy: -35.381 Base-Backbone interact. energy: 0.045 local terms energy: -74.205683 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.085 (S_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: 350 Temperature: 1.350000 Total energy: -155.488941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.488941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.505878 (E_RNA) where: Base-Base interactions energy: -88.715 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.206 local terms energy: -66.584871 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. 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: -326.349733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.349733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.386905 (E_RNA) where: Base-Base interactions energy: -223.985 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.312 local terms energy: -102.089768 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -303.058298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.058298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.078745 (E_RNA) where: Base-Base interactions energy: -206.777 where: short stacking energy: -88.750 Base-Backbone interact. energy: 0.104 local terms energy: -96.404946 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.020 (S_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: 351 Temperature: 1.000000 Total energy: -316.924213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.924213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.982492 (E_RNA) where: Base-Base interactions energy: -225.371 where: short stacking energy: -87.496 Base-Backbone interact. energy: 2.381 local terms energy: -93.991659 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.058 (S_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: 351 Temperature: 1.050000 Total energy: -291.893247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.893247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.893247 (E_RNA) where: Base-Base interactions energy: -198.822 where: short stacking energy: -76.025 Base-Backbone interact. energy: -1.732 local terms energy: -91.338836 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -17.219 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -273.547958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.547958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.662943 (E_RNA) where: Base-Base interactions energy: -190.072 where: short stacking energy: -80.302 Base-Backbone interact. energy: -0.034 local terms energy: -83.556740 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -10.124 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. 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: -244.187901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.187901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.252037 (E_RNA) where: Base-Base interactions energy: -153.445 where: short stacking energy: -75.554 Base-Backbone interact. energy: 0.248 local terms energy: -91.055749 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.064 (S_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: 351 Temperature: 1.200000 Total energy: -188.038477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.038477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.038477 (E_RNA) where: Base-Base interactions energy: -107.078 where: short stacking energy: -59.753 Base-Backbone interact. energy: -0.069 local terms energy: -80.891739 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -16.687 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: 351 Temperature: 1.250000 Total energy: -161.634727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.634727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.737744 (E_RNA) where: Base-Base interactions energy: -91.594 where: short stacking energy: -47.947 Base-Backbone interact. energy: -0.086 local terms energy: -70.056780 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -152.890111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.890111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.102475 (E_RNA) where: Base-Base interactions energy: -80.269 where: short stacking energy: -43.373 Base-Backbone interact. energy: 0.387 local terms energy: -73.219965 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.212 (S_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: 351 Temperature: 1.350000 Total energy: -158.218236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.218236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.236306 (E_RNA) where: Base-Base interactions energy: -85.004 where: short stacking energy: -41.500 Base-Backbone interact. energy: -0.270 local terms energy: -72.962047 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -302.984713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.984713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.100644 (E_RNA) where: Base-Base interactions energy: -200.071 where: short stacking energy: -87.952 Base-Backbone interact. energy: 0.023 local terms energy: -103.053125 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -315.818123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.818123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.818123 (E_RNA) where: Base-Base interactions energy: -215.794 where: short stacking energy: -82.278 Base-Backbone interact. energy: 1.785 local terms energy: -101.809812 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.193 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: 352 Temperature: 1.000000 Total energy: -289.524986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.524986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.524986 (E_RNA) where: Base-Base interactions energy: -194.612 where: short stacking energy: -72.387 Base-Backbone interact. energy: 0.781 local terms energy: -95.694021 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -21.022 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: 352 Temperature: 1.050000 Total energy: -322.038470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.038470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.038470 (E_RNA) where: Base-Base interactions energy: -233.165 where: short stacking energy: -79.561 Base-Backbone interact. energy: -1.232 local terms energy: -87.641502 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -12.994 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -258.405075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.405075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.408342 (E_RNA) where: Base-Base interactions energy: -163.156 where: short stacking energy: -77.441 Base-Backbone interact. energy: -0.011 local terms energy: -95.241721 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -273.498806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.498806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.498806 (E_RNA) where: Base-Base interactions energy: -193.036 where: short stacking energy: -70.111 Base-Backbone interact. energy: 0.262 local terms energy: -80.724353 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -11.984 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: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -177.290488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.290488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293217 (E_RNA) where: Base-Base interactions energy: -97.661 where: short stacking energy: -59.422 Base-Backbone interact. energy: -1.434 local terms energy: -78.198375 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.003 (S_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: 352 Temperature: 1.250000 Total energy: -162.278994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.278994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.324141 (E_RNA) where: Base-Base interactions energy: -97.580 where: short stacking energy: -46.472 Base-Backbone interact. energy: 0.570 local terms energy: -65.314294 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -173.776259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.776259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.848656 (E_RNA) where: Base-Base interactions energy: -97.334 where: short stacking energy: -37.913 Base-Backbone interact. energy: -0.356 local terms energy: -76.158645 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -156.042798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.042798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.042798 (E_RNA) where: Base-Base interactions energy: -78.273 where: short stacking energy: -38.074 Base-Backbone interact. energy: -0.478 local terms energy: -77.291762 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -9.330 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: 353 Temperature: 0.900000 Total energy: -300.938826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.938826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.938826 (E_RNA) where: Base-Base interactions energy: -217.322 where: short stacking energy: -86.260 Base-Backbone interact. energy: -0.211 local terms energy: -83.406594 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -15.909 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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -330.735769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.735769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.735769 (E_RNA) where: Base-Base interactions energy: -227.192 where: short stacking energy: -85.904 Base-Backbone interact. energy: -0.331 local terms energy: -103.212976 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -20.648 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: 353 Temperature: 1.000000 Total energy: -293.105028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.105028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419444 (E_RNA) where: Base-Base interactions energy: -196.839 where: short stacking energy: -78.914 Base-Backbone interact. energy: -0.380 local terms energy: -96.200848 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.314 (S_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: 353 Temperature: 1.050000 Total energy: -301.918154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.918154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.935971 (E_RNA) where: Base-Base interactions energy: -205.126 where: short stacking energy: -76.206 Base-Backbone interact. energy: -1.623 local terms energy: -95.186585 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -256.046000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.046000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.063269 (E_RNA) where: Base-Base interactions energy: -163.573 where: short stacking energy: -68.288 Base-Backbone interact. energy: -0.191 local terms energy: -92.298695 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -271.475223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.475223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.378724 (E_RNA) where: Base-Base interactions energy: -179.157 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.156 local terms energy: -93.065477 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.904 (S_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: 353 Temperature: 1.200000 Total energy: -169.649803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.649803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.134580 (E_RNA) where: Base-Base interactions energy: -94.474 where: short stacking energy: -63.078 Base-Backbone interact. energy: -0.790 local terms energy: -74.870633 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.485 (S_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: -169.791756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.791756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.005278 (E_RNA) where: Base-Base interactions energy: -107.494 where: short stacking energy: -51.901 Base-Backbone interact. energy: -0.466 local terms energy: -62.044920 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.214 (S_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: 353 Temperature: 1.300000 Total energy: -148.625828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.625828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.728563 (E_RNA) where: Base-Base interactions energy: -85.562 where: short stacking energy: -43.738 Base-Backbone interact. energy: -0.310 local terms energy: -62.856667 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -159.605126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.605126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.705524 (E_RNA) where: Base-Base interactions energy: -96.745 where: short stacking energy: -49.886 Base-Backbone interact. energy: 11.875 local terms energy: -74.835265 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. 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: -326.073918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.073918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.177243 (E_RNA) where: Base-Base interactions energy: -226.537 where: short stacking energy: -80.718 Base-Backbone interact. energy: -0.607 local terms energy: -99.033678 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -304.267217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.267217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.307151 (E_RNA) where: Base-Base interactions energy: -211.913 where: short stacking energy: -88.570 Base-Backbone interact. energy: -0.199 local terms energy: -92.195258 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -310.655085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.655085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.830341 (E_RNA) where: Base-Base interactions energy: -227.926 where: short stacking energy: -76.778 Base-Backbone interact. energy: -1.084 local terms energy: -81.820266 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.175 (S_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: -288.987677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.987677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.028362 (E_RNA) where: Base-Base interactions energy: -196.102 where: short stacking energy: -73.428 Base-Backbone interact. energy: 0.629 local terms energy: -93.554951 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. 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: -267.366944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.366944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.366944 (E_RNA) where: Base-Base interactions energy: -181.648 where: short stacking energy: -64.919 Base-Backbone interact. energy: -0.331 local terms energy: -85.388060 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -14.470 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -242.579526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.579526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.579526 (E_RNA) where: Base-Base interactions energy: -161.133 where: short stacking energy: -61.551 Base-Backbone interact. energy: -0.978 local terms energy: -80.468648 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -16.332 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -173.542604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.542604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.589635 (E_RNA) where: Base-Base interactions energy: -104.429 where: short stacking energy: -63.063 Base-Backbone interact. energy: -0.075 local terms energy: -69.085577 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.047 (S_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: 354 Temperature: 1.250000 Total energy: -156.781203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.781203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.781203 (E_RNA) where: Base-Base interactions energy: -89.236 where: short stacking energy: -41.646 Base-Backbone interact. energy: -0.650 local terms energy: -66.895253 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -4.361 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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -158.249199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.249199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.262227 (E_RNA) where: Base-Base interactions energy: -90.989 where: short stacking energy: -46.696 Base-Backbone interact. energy: 2.055 local terms energy: -69.327769 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.013 (S_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: 354 Temperature: 1.350000 Total energy: -143.571811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.571811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.686694 (E_RNA) where: Base-Base interactions energy: -75.129 where: short stacking energy: -43.003 Base-Backbone interact. energy: -0.166 local terms energy: -68.391941 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. 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: -330.774199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.774199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.918596 (E_RNA) where: Base-Base interactions energy: -235.064 where: short stacking energy: -80.646 Base-Backbone interact. energy: -0.545 local terms energy: -95.308874 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -327.252966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.252966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.256942 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.492 local terms energy: -87.634911 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -290.928511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.928511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.992049 (E_RNA) where: Base-Base interactions energy: -196.022 where: short stacking energy: -76.809 Base-Backbone interact. energy: 0.004 local terms energy: -94.974741 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -296.628814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.628814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.641465 (E_RNA) where: Base-Base interactions energy: -200.020 where: short stacking energy: -74.946 Base-Backbone interact. energy: -1.412 local terms energy: -95.209442 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -284.704110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.704110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.711881 (E_RNA) where: Base-Base interactions energy: -198.217 where: short stacking energy: -68.057 Base-Backbone interact. energy: 1.097 local terms energy: -87.591902 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -184.973274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.973274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.035644 (E_RNA) where: Base-Base interactions energy: -101.206 where: short stacking energy: -61.244 Base-Backbone interact. energy: -0.312 local terms energy: -83.517562 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -237.607358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.607358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.716785 (E_RNA) where: Base-Base interactions energy: -157.371 where: short stacking energy: -61.109 Base-Backbone interact. energy: 0.496 local terms energy: -80.842223 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.109 (S_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: 355 Temperature: 1.250000 Total energy: -173.983888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.983888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.997185 (E_RNA) where: Base-Base interactions energy: -103.789 where: short stacking energy: -54.606 Base-Backbone interact. energy: 1.341 local terms energy: -71.548840 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -158.293443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.293443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.299705 (E_RNA) where: Base-Base interactions energy: -97.760 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.058 local terms energy: -60.481380 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.006 (S_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: 355 Temperature: 1.350000 Total energy: -148.716958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.716958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.196725 (E_RNA) where: Base-Base interactions energy: -76.475 where: short stacking energy: -35.986 Base-Backbone interact. energy: -0.252 local terms energy: -72.469360 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. 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: -332.301413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.301413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.301413 (E_RNA) where: Base-Base interactions energy: -239.314 where: short stacking energy: -84.024 Base-Backbone interact. energy: -1.586 local terms energy: -91.400784 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -319.277051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.277051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.294684 (E_RNA) where: Base-Base interactions energy: -218.662 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.550 local terms energy: -100.082460 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.018 (S_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: 356 Temperature: 1.000000 Total energy: -292.023913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.023913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.023913 (E_RNA) where: Base-Base interactions energy: -210.694 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.383 local terms energy: -80.947570 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -19.829 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: 356 Temperature: 1.050000 Total energy: -280.155294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.155294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.155294 (E_RNA) where: Base-Base interactions energy: -191.735 where: short stacking energy: -74.885 Base-Backbone interact. energy: -1.234 local terms energy: -87.186589 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -18.612 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -276.315689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.315689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.315689 (E_RNA) where: Base-Base interactions energy: -190.111 where: short stacking energy: -76.306 Base-Backbone interact. energy: 1.086 local terms energy: -87.290852 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -205.563486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.563486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.829348 (E_RNA) where: Base-Base interactions energy: -119.950 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.400 local terms energy: -85.479484 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -243.169581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.169581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.393274 (E_RNA) where: Base-Base interactions energy: -164.747 where: short stacking energy: -67.715 Base-Backbone interact. energy: -0.315 local terms energy: -78.331322 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.224 (S_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: 356 Temperature: 1.250000 Total energy: -173.980027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.980027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.984322 (E_RNA) where: Base-Base interactions energy: -100.638 where: short stacking energy: -57.244 Base-Backbone interact. energy: -0.190 local terms energy: -73.156147 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.004 (S_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: 356 Temperature: 1.300000 Total energy: -160.613112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.613112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.834934 (E_RNA) where: Base-Base interactions energy: -96.369 where: short stacking energy: -43.932 Base-Backbone interact. energy: -0.330 local terms energy: -64.135965 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -3.990 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -147.683264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.683264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.683264 (E_RNA) where: Base-Base interactions energy: -89.005 where: short stacking energy: -40.845 Base-Backbone interact. energy: -0.185 local terms energy: -58.493384 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -3.904 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -326.878280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.878280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.878280 (E_RNA) where: Base-Base interactions energy: -236.265 where: short stacking energy: -80.950 Base-Backbone interact. energy: -0.461 local terms energy: -90.152855 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -18.723 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -308.434125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.434125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.500722 (E_RNA) where: Base-Base interactions energy: -215.743 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.946 local terms energy: -91.811783 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.067 (S_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: 357 Temperature: 1.000000 Total energy: -296.214088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.214088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.344607 (E_RNA) where: Base-Base interactions energy: -204.131 where: short stacking energy: -83.135 Base-Backbone interact. energy: -1.651 local terms energy: -90.562320 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. 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: -288.649700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.649700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.649700 (E_RNA) where: Base-Base interactions energy: -187.948 where: short stacking energy: -75.669 Base-Backbone interact. energy: -0.299 local terms energy: -100.403201 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -279.674130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.674130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.712662 (E_RNA) where: Base-Base interactions energy: -195.878 where: short stacking energy: -79.361 Base-Backbone interact. energy: 3.253 local terms energy: -87.087442 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. 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: -248.419245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.419245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.387482 (E_RNA) where: Base-Base interactions energy: -152.727 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.399 local terms energy: -97.261573 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 1.968 (S_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: 357 Temperature: 1.200000 Total energy: -190.584352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.584352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.612343 (E_RNA) where: Base-Base interactions energy: -118.556 where: short stacking energy: -62.522 Base-Backbone interact. energy: -0.216 local terms energy: -71.840773 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.028 (S_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: 357 Temperature: 1.250000 Total energy: -172.807676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.807676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.901128 (E_RNA) where: Base-Base interactions energy: -94.135 where: short stacking energy: -54.219 Base-Backbone interact. energy: -0.232 local terms energy: -78.533739 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.093 (S_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: 357 Temperature: 1.300000 Total energy: -144.460960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.460960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.552005 (E_RNA) where: Base-Base interactions energy: -84.054 where: short stacking energy: -36.252 Base-Backbone interact. energy: -0.347 local terms energy: -60.151045 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -152.269715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.269715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.425447 (E_RNA) where: Base-Base interactions energy: -88.392 where: short stacking energy: -44.185 Base-Backbone interact. energy: -0.063 local terms energy: -63.970831 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -331.427713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.427713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.427713 (E_RNA) where: Base-Base interactions energy: -230.576 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.478 local terms energy: -100.372872 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -24.860 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: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -325.653379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.653379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.763678 (E_RNA) where: Base-Base interactions energy: -228.533 where: short stacking energy: -81.693 Base-Backbone interact. energy: -0.840 local terms energy: -96.391083 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. 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: -286.854815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.854815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.866594 (E_RNA) where: Base-Base interactions energy: -195.380 where: short stacking energy: -85.255 Base-Backbone interact. energy: -0.341 local terms energy: -91.145651 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -286.425078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.425078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.539500 (E_RNA) where: Base-Base interactions energy: -187.655 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.685 local terms energy: -98.199569 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.114 (S_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: -270.871376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.871376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.871376 (E_RNA) where: Base-Base interactions energy: -183.336 where: short stacking energy: -70.104 Base-Backbone interact. energy: -1.214 local terms energy: -86.321426 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -17.851 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -271.507019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.507019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.961627 (E_RNA) where: Base-Base interactions energy: -184.540 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.176 local terms energy: -87.245341 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -198.086863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.086863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.171128 (E_RNA) where: Base-Base interactions energy: -118.850 where: short stacking energy: -58.685 Base-Backbone interact. energy: 0.106 local terms energy: -79.426960 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.084 (S_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: 358 Temperature: 1.250000 Total energy: -165.278799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.278799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.033546 (E_RNA) where: Base-Base interactions energy: -84.042 where: short stacking energy: -55.680 Base-Backbone interact. energy: -1.017 local terms energy: -80.974370 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -152.523000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.523000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.666105 (E_RNA) where: Base-Base interactions energy: -84.342 where: short stacking energy: -47.456 Base-Backbone interact. energy: -0.103 local terms energy: -68.221387 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.143 (S_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: 358 Temperature: 1.350000 Total energy: -166.976876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.976876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.029461 (E_RNA) where: Base-Base interactions energy: -93.371 where: short stacking energy: -51.633 Base-Backbone interact. energy: -0.218 local terms energy: -73.441144 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -324.820382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.820382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.868084 (E_RNA) where: Base-Base interactions energy: -228.584 where: short stacking energy: -79.837 Base-Backbone interact. energy: 3.083 local terms energy: -99.367554 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.048 (S_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: 359 Temperature: 0.950000 Total energy: -296.585750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.585750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.585750 (E_RNA) where: Base-Base interactions energy: -199.670 where: short stacking energy: -84.327 Base-Backbone interact. energy: -1.046 local terms energy: -95.869439 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -23.407 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -310.212549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.212549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.219218 (E_RNA) where: Base-Base interactions energy: -214.318 where: short stacking energy: -75.219 Base-Backbone interact. energy: -1.398 local terms energy: -94.503237 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.007 (S_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: 359 Temperature: 1.050000 Total energy: -282.369710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.369710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.381733 (E_RNA) where: Base-Base interactions energy: -191.208 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.597 local terms energy: -90.576306 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.012 (S_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: -259.908202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.908202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.215577 (E_RNA) where: Base-Base interactions energy: -176.712 where: short stacking energy: -83.334 Base-Backbone interact. energy: -0.121 local terms energy: -83.383169 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.307 (S_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: 359 Temperature: 1.150000 Total energy: -261.272221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.272221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.306086 (E_RNA) where: Base-Base interactions energy: -180.202 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.205 local terms energy: -80.898331 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -176.805084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.805084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.847916 (E_RNA) where: Base-Base interactions energy: -101.765 where: short stacking energy: -57.742 Base-Backbone interact. energy: -0.170 local terms energy: -74.913624 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -151.935410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.935410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.944891 (E_RNA) where: Base-Base interactions energy: -81.182 where: short stacking energy: -44.473 Base-Backbone interact. energy: -0.202 local terms energy: -70.561032 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -162.024700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.024700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.144003 (E_RNA) where: Base-Base interactions energy: -100.357 where: short stacking energy: -59.219 Base-Backbone interact. energy: 1.180 local terms energy: -62.966986 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.119 (S_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: 359 Temperature: 1.350000 Total energy: -152.997233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.997233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.038787 (E_RNA) where: Base-Base interactions energy: -76.466 where: short stacking energy: -43.124 Base-Backbone interact. energy: 0.806 local terms energy: -77.378802 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -334.681630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.681630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.988377 (E_RNA) where: Base-Base interactions energy: -237.249 where: short stacking energy: -93.977 Base-Backbone interact. energy: -0.606 local terms energy: -97.133616 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.307 (S_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: 360 Temperature: 0.950000 Total energy: -300.316257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.316257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.387884 (E_RNA) where: Base-Base interactions energy: -202.508 where: short stacking energy: -83.461 Base-Backbone interact. energy: -0.421 local terms energy: -97.459145 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.072 (S_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: 360 Temperature: 1.000000 Total energy: -275.175288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.175288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.200668 (E_RNA) where: Base-Base interactions energy: -179.248 where: short stacking energy: -67.719 Base-Backbone interact. energy: -0.147 local terms energy: -95.805999 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.025 (S_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: 360 Temperature: 1.050000 Total energy: -296.253707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.253707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.265353 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -74.117 Base-Backbone interact. energy: 1.433 local terms energy: -93.032930 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.012 (S_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: 360 Temperature: 1.100000 Total energy: -250.536849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.536849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.611611 (E_RNA) where: Base-Base interactions energy: -166.274 where: short stacking energy: -64.374 Base-Backbone interact. energy: 0.274 local terms energy: -84.610899 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.075 (S_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: 360 Temperature: 1.150000 Total energy: -268.666572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.666572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.789813 (E_RNA) where: Base-Base interactions energy: -180.940 where: short stacking energy: -72.236 Base-Backbone interact. energy: 1.763 local terms energy: -89.612691 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.123 (S_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: 360 Temperature: 1.200000 Total energy: -172.865776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.865776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.967544 (E_RNA) where: Base-Base interactions energy: -83.770 where: short stacking energy: -44.425 Base-Backbone interact. energy: -0.055 local terms energy: -89.142743 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.102 (S_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: 360 Temperature: 1.250000 Total energy: -158.286960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.286960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.522191 (E_RNA) where: Base-Base interactions energy: -92.171 where: short stacking energy: -41.375 Base-Backbone interact. energy: -0.436 local terms energy: -65.914574 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -148.005452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.005452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.175194 (E_RNA) where: Base-Base interactions energy: -79.149 where: short stacking energy: -40.182 Base-Backbone interact. energy: -0.061 local terms energy: -68.965454 where: bonds (distance) C4'-P energy: -8.954 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.170 (S_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: 360 Temperature: 1.350000 Total energy: -157.189181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.189181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.190982 (E_RNA) where: Base-Base interactions energy: -84.316 where: short stacking energy: -48.570 Base-Backbone interact. energy: 0.374 local terms energy: -73.248843 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -326.830683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.830683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.834360 (E_RNA) where: Base-Base interactions energy: -235.672 where: short stacking energy: -85.264 Base-Backbone interact. energy: -0.459 local terms energy: -90.703397 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.004 (S_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: 361 Temperature: 0.950000 Total energy: -303.727072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.727072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.727072 (E_RNA) where: Base-Base interactions energy: -205.733 where: short stacking energy: -93.628 Base-Backbone interact. energy: 1.147 local terms energy: -99.140555 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -286.560567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.560567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.640366 (E_RNA) where: Base-Base interactions energy: -186.597 where: short stacking energy: -77.900 Base-Backbone interact. energy: -0.905 local terms energy: -99.138164 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.080 (S_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: 361 Temperature: 1.050000 Total energy: -313.828370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.828370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.966145 (E_RNA) where: Base-Base interactions energy: -225.030 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.897 local terms energy: -88.039223 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -271.211162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.211162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.231645 (E_RNA) where: Base-Base interactions energy: -181.820 where: short stacking energy: -64.705 Base-Backbone interact. energy: -0.250 local terms energy: -89.161815 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.020 (S_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: 361 Temperature: 1.150000 Total energy: -270.274784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.274784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.786144 (E_RNA) where: Base-Base interactions energy: -178.506 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.979 local terms energy: -91.301223 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.511 (S_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: 361 Temperature: 1.200000 Total energy: -185.385246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.385246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.393295 (E_RNA) where: Base-Base interactions energy: -102.038 where: short stacking energy: -57.940 Base-Backbone interact. energy: -0.082 local terms energy: -83.273769 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.008 (S_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: 361 Temperature: 1.250000 Total energy: -168.838837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.838837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.875409 (E_RNA) where: Base-Base interactions energy: -100.522 where: short stacking energy: -58.287 Base-Backbone interact. energy: -0.507 local terms energy: -67.846704 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.037 (S_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: 361 Temperature: 1.300000 Total energy: -152.101547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.101547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.101547 (E_RNA) where: Base-Base interactions energy: -81.020 where: short stacking energy: -38.591 Base-Backbone interact. energy: -0.408 local terms energy: -70.672795 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -160.998823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.998823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.998823 (E_RNA) where: Base-Base interactions energy: -87.244 where: short stacking energy: -49.996 Base-Backbone interact. energy: -0.258 local terms energy: -73.496416 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -9.591 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: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -334.315084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.315084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.317613 (E_RNA) where: Base-Base interactions energy: -230.684 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.947 local terms energy: -102.686865 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.003 (S_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: 362 Temperature: 0.950000 Total energy: -306.807264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.807264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.807264 (E_RNA) where: Base-Base interactions energy: -203.273 where: short stacking energy: -86.062 Base-Backbone interact. energy: 0.270 local terms energy: -103.804782 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -310.325625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.325625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.645958 (E_RNA) where: Base-Base interactions energy: -225.400 where: short stacking energy: -83.965 Base-Backbone interact. energy: 0.849 local terms energy: -86.095268 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. 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: -283.774551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.774551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.812722 (E_RNA) where: Base-Base interactions energy: -192.987 where: short stacking energy: -81.735 Base-Backbone interact. energy: 1.530 local terms energy: -92.355103 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.038 (S_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: 362 Temperature: 1.100000 Total energy: -266.558130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.558130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.588068 (E_RNA) where: Base-Base interactions energy: -176.181 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.392 local terms energy: -90.014915 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: -255.282814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.282814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.321523 (E_RNA) where: Base-Base interactions energy: -169.224 where: short stacking energy: -61.858 Base-Backbone interact. energy: -0.355 local terms energy: -85.742547 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -173.542470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.542470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.542470 (E_RNA) where: Base-Base interactions energy: -96.488 where: short stacking energy: -53.646 Base-Backbone interact. energy: -0.117 local terms energy: -76.936885 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -14.031 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -175.762193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.762193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.822821 (E_RNA) where: Base-Base interactions energy: -99.457 where: short stacking energy: -54.392 Base-Backbone interact. energy: -0.236 local terms energy: -76.129432 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.061 (S_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: 362 Temperature: 1.300000 Total energy: -163.319104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.319104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.328739 (E_RNA) where: Base-Base interactions energy: -104.100 where: short stacking energy: -48.166 Base-Backbone interact. energy: 1.377 local terms energy: -60.605807 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -152.344313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.344313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.348816 (E_RNA) where: Base-Base interactions energy: -103.015 where: short stacking energy: -49.319 Base-Backbone interact. energy: -0.072 local terms energy: -49.262180 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -326.755855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.755855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.755855 (E_RNA) where: Base-Base interactions energy: -227.606 where: short stacking energy: -85.893 Base-Backbone interact. energy: 1.190 local terms energy: -100.339448 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -21.301 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -313.665395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.665395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.665395 (E_RNA) where: Base-Base interactions energy: -221.471 where: short stacking energy: -73.382 Base-Backbone interact. energy: -0.652 local terms energy: -91.542460 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -15.439 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: 363 Temperature: 1.000000 Total energy: -301.968337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.968337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.137266 (E_RNA) where: Base-Base interactions energy: -203.651 where: short stacking energy: -79.445 Base-Backbone interact. energy: -0.787 local terms energy: -97.699059 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.169 (S_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: 363 Temperature: 1.050000 Total energy: -287.061506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.061506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.262902 (E_RNA) where: Base-Base interactions energy: -186.524 where: short stacking energy: -77.046 Base-Backbone interact. energy: -0.798 local terms energy: -99.940761 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -277.238249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.238249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.253233 (E_RNA) where: Base-Base interactions energy: -191.943 where: short stacking energy: -74.167 Base-Backbone interact. energy: -0.448 local terms energy: -84.862731 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. 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: -252.744910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.744910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.744910 (E_RNA) where: Base-Base interactions energy: -166.962 where: short stacking energy: -76.467 Base-Backbone interact. energy: 0.049 local terms energy: -85.831978 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -18.549 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: 363 Temperature: 1.200000 Total energy: -163.942819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.942819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.010906 (E_RNA) where: Base-Base interactions energy: -85.521 where: short stacking energy: -43.926 Base-Backbone interact. energy: -0.105 local terms energy: -78.384488 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -162.629054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.629054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.654889 (E_RNA) where: Base-Base interactions energy: -89.265 where: short stacking energy: -50.789 Base-Backbone interact. energy: 1.132 local terms energy: -74.521415 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.026 (S_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: 363 Temperature: 1.300000 Total energy: -160.281758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.281758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.419850 (E_RNA) where: Base-Base interactions energy: -84.953 where: short stacking energy: -50.488 Base-Backbone interact. energy: -0.561 local terms energy: -74.905842 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -141.379078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.379078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.380107 (E_RNA) where: Base-Base interactions energy: -79.422 where: short stacking energy: -33.865 Base-Backbone interact. energy: -0.227 local terms energy: -61.730998 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. 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: -334.434099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.434099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.498758 (E_RNA) where: Base-Base interactions energy: -231.733 where: short stacking energy: -82.781 Base-Backbone interact. energy: -0.198 local terms energy: -102.567202 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -323.428863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.428863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.444525 (E_RNA) where: Base-Base interactions energy: -227.493 where: short stacking energy: -86.131 Base-Backbone interact. energy: 0.001 local terms energy: -95.952360 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -299.937498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.937498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.973852 (E_RNA) where: Base-Base interactions energy: -199.148 where: short stacking energy: -82.778 Base-Backbone interact. energy: 0.411 local terms energy: -101.236955 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.036 (S_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: 364 Temperature: 1.050000 Total energy: -289.087825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.087825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.265638 (E_RNA) where: Base-Base interactions energy: -185.240 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.673 local terms energy: -103.353389 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -247.462789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.462789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.079487 (E_RNA) where: Base-Base interactions energy: -167.463 where: short stacking energy: -68.808 Base-Backbone interact. energy: -0.104 local terms energy: -80.512424 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -281.577555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.577555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.789692 (E_RNA) where: Base-Base interactions energy: -191.732 where: short stacking energy: -80.693 Base-Backbone interact. energy: 0.203 local terms energy: -90.260170 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -180.602476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.602476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.602476 (E_RNA) where: Base-Base interactions energy: -101.428 where: short stacking energy: -58.137 Base-Backbone interact. energy: -0.121 local terms energy: -79.052998 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -9.310 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: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -160.542581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.542581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.610176 (E_RNA) where: Base-Base interactions energy: -88.414 where: short stacking energy: -48.291 Base-Backbone interact. energy: 0.827 local terms energy: -73.022941 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.068 (S_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: 364 Temperature: 1.300000 Total energy: -153.324806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.324806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.373707 (E_RNA) where: Base-Base interactions energy: -88.105 where: short stacking energy: -44.232 Base-Backbone interact. energy: -0.323 local terms energy: -64.945829 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.049 (S_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: 364 Temperature: 1.350000 Total energy: -152.249687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.249687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.249687 (E_RNA) where: Base-Base interactions energy: -87.128 where: short stacking energy: -40.126 Base-Backbone interact. energy: 0.896 local terms energy: -66.017705 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -5.007 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: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -327.828404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.828404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.840779 (E_RNA) where: Base-Base interactions energy: -227.845 where: short stacking energy: -83.178 Base-Backbone interact. energy: 0.866 local terms energy: -100.862523 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -318.628753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.628753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.628753 (E_RNA) where: Base-Base interactions energy: -225.654 where: short stacking energy: -84.521 Base-Backbone interact. energy: -0.419 local terms energy: -92.555811 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -302.327120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.327120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.341180 (E_RNA) where: Base-Base interactions energy: -211.113 where: short stacking energy: -78.814 Base-Backbone interact. energy: -1.015 local terms energy: -90.213736 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -285.452275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.452275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.452275 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -81.224 Base-Backbone interact. energy: -0.212 local terms energy: -93.621074 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -18.688 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: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -248.488854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.488854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.843106 (E_RNA) where: Base-Base interactions energy: -158.159 where: short stacking energy: -64.935 Base-Backbone interact. energy: -0.088 local terms energy: -90.596025 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -12.233 Dist. restrs. and SS energy: 0.354 (S_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: 365 Temperature: 1.150000 Total energy: -274.702526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.702526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.830758 (E_RNA) where: Base-Base interactions energy: -179.346 where: short stacking energy: -74.956 Base-Backbone interact. energy: -0.385 local terms energy: -95.099655 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -174.545410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.545410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.737920 (E_RNA) where: Base-Base interactions energy: -94.146 where: short stacking energy: -54.076 Base-Backbone interact. energy: -0.331 local terms energy: -80.260314 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.193 (S_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: -161.773402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.773402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.773402 (E_RNA) where: Base-Base interactions energy: -87.061 where: short stacking energy: -47.438 Base-Backbone interact. energy: -1.211 local terms energy: -73.500911 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -11.790 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -154.312613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.312613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.779914 (E_RNA) where: Base-Base interactions energy: -85.915 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.387 local terms energy: -68.477640 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 0.467 (S_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: 365 Temperature: 1.350000 Total energy: -148.013979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.013979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.218837 (E_RNA) where: Base-Base interactions energy: -78.148 where: short stacking energy: -49.395 Base-Backbone interact. energy: -0.220 local terms energy: -69.850589 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -322.851634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.851634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.851634 (E_RNA) where: Base-Base interactions energy: -232.144 where: short stacking energy: -93.586 Base-Backbone interact. energy: 0.770 local terms energy: -91.477606 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -321.968286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.968286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.968286 (E_RNA) where: Base-Base interactions energy: -231.210 where: short stacking energy: -84.576 Base-Backbone interact. energy: -1.115 local terms energy: -89.643493 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -21.842 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: 366 Temperature: 1.000000 Total energy: -291.839981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.839981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.845031 (E_RNA) where: Base-Base interactions energy: -194.421 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.541 local terms energy: -96.883805 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -277.291313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.291313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.315752 (E_RNA) where: Base-Base interactions energy: -193.427 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.596 local terms energy: -83.292994 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -270.934968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.934968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.934968 (E_RNA) where: Base-Base interactions energy: -181.810 where: short stacking energy: -76.731 Base-Backbone interact. energy: -0.451 local terms energy: -88.673781 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -20.669 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -245.313612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.313612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.313612 (E_RNA) where: Base-Base interactions energy: -149.792 where: short stacking energy: -69.859 Base-Backbone interact. energy: -0.165 local terms energy: -95.356602 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -18.312 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -174.513131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.513131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.558637 (E_RNA) where: Base-Base interactions energy: -95.277 where: short stacking energy: -42.235 Base-Backbone interact. energy: 2.416 local terms energy: -81.697786 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -168.152062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.152062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.234619 (E_RNA) where: Base-Base interactions energy: -89.790 where: short stacking energy: -53.062 Base-Backbone interact. energy: 0.177 local terms energy: -78.622402 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.083 (S_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: 366 Temperature: 1.300000 Total energy: -147.546320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.546320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.814124 (E_RNA) where: Base-Base interactions energy: -73.522 where: short stacking energy: -44.010 Base-Backbone interact. energy: -1.019 local terms energy: -74.272967 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 1.268 (S_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: 366 Temperature: 1.350000 Total energy: -170.144296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.144296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.255134 (E_RNA) where: Base-Base interactions energy: -106.251 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.252 local terms energy: -63.752081 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -328.763720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.763720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.791903 (E_RNA) where: Base-Base interactions energy: -234.132 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.705 local terms energy: -93.955091 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -324.159471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.159471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.197067 (E_RNA) where: Base-Base interactions energy: -232.275 where: short stacking energy: -78.449 Base-Backbone interact. energy: 0.392 local terms energy: -92.314038 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.038 (S_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: 367 Temperature: 1.000000 Total energy: -293.273065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.273065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.326411 (E_RNA) where: Base-Base interactions energy: -202.320 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.660 local terms energy: -90.345594 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. 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: -285.951899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.951899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.088760 (E_RNA) where: Base-Base interactions energy: -188.672 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.396 local terms energy: -97.020450 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -284.422938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.422938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.422938 (E_RNA) where: Base-Base interactions energy: -189.479 where: short stacking energy: -81.715 Base-Backbone interact. energy: -1.116 local terms energy: -93.827725 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -20.647 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -258.283506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.283506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.452280 (E_RNA) where: Base-Base interactions energy: -167.422 where: short stacking energy: -65.271 Base-Backbone interact. energy: -0.676 local terms energy: -90.355162 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.169 (S_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: 367 Temperature: 1.200000 Total energy: -176.235342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.235342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.339406 (E_RNA) where: Base-Base interactions energy: -95.416 where: short stacking energy: -50.616 Base-Backbone interact. energy: -0.082 local terms energy: -80.841619 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.104 (S_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: 367 Temperature: 1.250000 Total energy: -165.665905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.665905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.808266 (E_RNA) where: Base-Base interactions energy: -89.746 where: short stacking energy: -48.435 Base-Backbone interact. energy: -0.138 local terms energy: -75.924629 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -163.750576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.750576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.756308 (E_RNA) where: Base-Base interactions energy: -88.081 where: short stacking energy: -49.617 Base-Backbone interact. energy: -0.079 local terms energy: -75.595975 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.006 (S_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: 367 Temperature: 1.350000 Total energy: -146.236975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.236975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.628498 (E_RNA) where: Base-Base interactions energy: -81.699 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.199 local terms energy: -64.730048 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -3.654 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -316.826858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.826858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.833952 (E_RNA) where: Base-Base interactions energy: -224.577 where: short stacking energy: -93.456 Base-Backbone interact. energy: -0.282 local terms energy: -91.975461 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -328.209576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.209576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.209576 (E_RNA) where: Base-Base interactions energy: -232.258 where: short stacking energy: -88.729 Base-Backbone interact. energy: 0.150 local terms energy: -96.102135 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -284.072965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.072965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.212757 (E_RNA) where: Base-Base interactions energy: -182.056 where: short stacking energy: -83.430 Base-Backbone interact. energy: -0.332 local terms energy: -101.824744 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.140 (S_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: 368 Temperature: 1.050000 Total energy: -287.130385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.130385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.153439 (E_RNA) where: Base-Base interactions energy: -197.035 where: short stacking energy: -69.755 Base-Backbone interact. energy: -0.373 local terms energy: -89.746079 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -268.356640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.356640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.379700 (E_RNA) where: Base-Base interactions energy: -186.549 where: short stacking energy: -64.079 Base-Backbone interact. energy: -1.683 local terms energy: -80.147457 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -270.167564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.167564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.203263 (E_RNA) where: Base-Base interactions energy: -186.467 where: short stacking energy: -69.107 Base-Backbone interact. energy: 0.866 local terms energy: -84.602250 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.036 (S_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: 368 Temperature: 1.200000 Total energy: -169.204905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.204905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.210901 (E_RNA) where: Base-Base interactions energy: -84.743 where: short stacking energy: -51.299 Base-Backbone interact. energy: -0.958 local terms energy: -83.509933 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.006 (S_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: 368 Temperature: 1.250000 Total energy: -185.673349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.673349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.673349 (E_RNA) where: Base-Base interactions energy: -114.242 where: short stacking energy: -53.636 Base-Backbone interact. energy: 0.635 local terms energy: -72.066603 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -12.274 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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -158.637373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.637373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.699756 (E_RNA) where: Base-Base interactions energy: -83.022 where: short stacking energy: -47.353 Base-Backbone interact. energy: -0.266 local terms energy: -75.411971 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.062 (S_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: -158.649354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.649354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.353172 (E_RNA) where: Base-Base interactions energy: -79.817 where: short stacking energy: -32.075 Base-Backbone interact. energy: 0.074 local terms energy: -79.609367 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -332.934957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.934957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.934957 (E_RNA) where: Base-Base interactions energy: -237.664 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.958 local terms energy: -94.312463 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -318.557997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.557997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.576429 (E_RNA) where: Base-Base interactions energy: -222.660 where: short stacking energy: -90.405 Base-Backbone interact. energy: 0.234 local terms energy: -96.150162 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -282.780521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.780521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.794596 (E_RNA) where: Base-Base interactions energy: -194.311 where: short stacking energy: -82.393 Base-Backbone interact. energy: -0.253 local terms energy: -88.230568 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.014 (S_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: 369 Temperature: 1.050000 Total energy: -295.132071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.132071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.255767 (E_RNA) where: Base-Base interactions energy: -203.716 where: short stacking energy: -66.218 Base-Backbone interact. energy: -1.835 local terms energy: -89.705438 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -277.047624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.047624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.119163 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -73.084 Base-Backbone interact. energy: -1.343 local terms energy: -93.091190 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -278.364100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.364100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.364100 (E_RNA) where: Base-Base interactions energy: -199.968 where: short stacking energy: -69.184 Base-Backbone interact. energy: -0.200 local terms energy: -78.196922 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -4.142 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -188.392207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.392207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.687359 (E_RNA) where: Base-Base interactions energy: -97.313 where: short stacking energy: -65.191 Base-Backbone interact. energy: -0.020 local terms energy: -91.354959 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.295 (S_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: 369 Temperature: 1.250000 Total energy: -208.423483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.423483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.444849 (E_RNA) where: Base-Base interactions energy: -127.913 where: short stacking energy: -59.017 Base-Backbone interact. energy: -0.258 local terms energy: -80.273986 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -157.228832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.228832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.376677 (E_RNA) where: Base-Base interactions energy: -89.763 where: short stacking energy: -48.148 Base-Backbone interact. energy: -0.022 local terms energy: -67.591386 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.148 (S_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: -147.854918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.854918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.960356 (E_RNA) where: Base-Base interactions energy: -82.342 where: short stacking energy: -40.212 Base-Backbone interact. energy: -0.485 local terms energy: -65.133103 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. 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: -323.742427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.742427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.807982 (E_RNA) where: Base-Base interactions energy: -226.028 where: short stacking energy: -80.873 Base-Backbone interact. energy: -0.481 local terms energy: -97.299862 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -313.596170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.596170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.596170 (E_RNA) where: Base-Base interactions energy: -226.565 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.620 local terms energy: -86.411366 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -298.590330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.590330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.590330 (E_RNA) where: Base-Base interactions energy: -211.647 where: short stacking energy: -69.367 Base-Backbone interact. energy: -0.443 local terms energy: -86.500524 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -15.293 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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -284.640904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.640904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.640904 (E_RNA) where: Base-Base interactions energy: -186.856 where: short stacking energy: -78.278 Base-Backbone interact. energy: -0.148 local terms energy: -97.637443 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -20.220 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -276.223788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.223788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.223788 (E_RNA) where: Base-Base interactions energy: -194.638 where: short stacking energy: -69.897 Base-Backbone interact. energy: 0.172 local terms energy: -81.757587 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -19.135 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: 370 Temperature: 1.150000 Total energy: -266.817810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.817810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.157405 (E_RNA) where: Base-Base interactions energy: -172.615 where: short stacking energy: -67.250 Base-Backbone interact. energy: -0.277 local terms energy: -94.265073 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.340 (S_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: 370 Temperature: 1.200000 Total energy: -224.746859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.746859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.746859 (E_RNA) where: Base-Base interactions energy: -142.394 where: short stacking energy: -60.588 Base-Backbone interact. energy: -0.546 local terms energy: -81.806661 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -13.494 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -171.940388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.940388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.050737 (E_RNA) where: Base-Base interactions energy: -93.519 where: short stacking energy: -48.810 Base-Backbone interact. energy: 0.360 local terms energy: -78.891817 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -165.245069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.245069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.257285 (E_RNA) where: Base-Base interactions energy: -95.975 where: short stacking energy: -48.478 Base-Backbone interact. energy: -0.110 local terms energy: -69.172041 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.012 (S_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: 370 Temperature: 1.350000 Total energy: -149.136637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.136637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.381838 (E_RNA) where: Base-Base interactions energy: -76.568 where: short stacking energy: -33.075 Base-Backbone interact. energy: -0.220 local terms energy: -72.593623 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. 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: -327.939884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.939884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.303211 (E_RNA) where: Base-Base interactions energy: -222.690 where: short stacking energy: -82.744 Base-Backbone interact. energy: -1.074 local terms energy: -104.539141 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -307.212870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.212870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.212870 (E_RNA) where: Base-Base interactions energy: -211.208 where: short stacking energy: -62.771 Base-Backbone interact. energy: -0.140 local terms energy: -95.864577 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -306.063056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.063056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.086853 (E_RNA) where: Base-Base interactions energy: -220.020 where: short stacking energy: -66.076 Base-Backbone interact. energy: -0.856 local terms energy: -85.211159 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -279.050069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.050069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.105576 (E_RNA) where: Base-Base interactions energy: -186.496 where: short stacking energy: -66.550 Base-Backbone interact. energy: 0.091 local terms energy: -92.701211 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.056 (S_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: -270.084258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.084258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.284839 (E_RNA) where: Base-Base interactions energy: -189.749 where: short stacking energy: -70.798 Base-Backbone interact. energy: -0.453 local terms energy: -80.082776 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -284.425779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.425779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.425779 (E_RNA) where: Base-Base interactions energy: -192.859 where: short stacking energy: -66.628 Base-Backbone interact. energy: -0.374 local terms energy: -91.192671 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -18.009 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -210.139793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.139793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.221421 (E_RNA) where: Base-Base interactions energy: -136.192 where: short stacking energy: -49.617 Base-Backbone interact. energy: -0.326 local terms energy: -73.703059 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -166.868801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.868801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.090563 (E_RNA) where: Base-Base interactions energy: -91.635 where: short stacking energy: -40.800 Base-Backbone interact. energy: -0.151 local terms energy: -75.304955 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.222 (S_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: 371 Temperature: 1.300000 Total energy: -176.840612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.840612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.895546 (E_RNA) where: Base-Base interactions energy: -91.865 where: short stacking energy: -49.902 Base-Backbone interact. energy: -0.093 local terms energy: -84.937362 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 0.055 (S_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: 371 Temperature: 1.350000 Total energy: -155.779882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.779882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.519484 (E_RNA) where: Base-Base interactions energy: -86.574 where: short stacking energy: -48.374 Base-Backbone interact. energy: -0.260 local terms energy: -69.685303 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -331.214749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.214749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.214749 (E_RNA) where: Base-Base interactions energy: -229.873 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.661 local terms energy: -100.680882 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -19.759 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: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -313.027384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.027384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.062144 (E_RNA) where: Base-Base interactions energy: -213.568 where: short stacking energy: -79.806 Base-Backbone interact. energy: -1.216 local terms energy: -98.278819 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -310.277271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.277271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.277271 (E_RNA) where: Base-Base interactions energy: -221.528 where: short stacking energy: -73.883 Base-Backbone interact. energy: -0.815 local terms energy: -87.934054 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -18.292 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -285.322895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.322895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.404839 (E_RNA) where: Base-Base interactions energy: -200.104 where: short stacking energy: -82.793 Base-Backbone interact. energy: -1.114 local terms energy: -84.186929 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -280.589244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.589244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.589657 (E_RNA) where: Base-Base interactions energy: -190.708 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.900 local terms energy: -88.981967 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -17.422 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -265.082857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.082857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.109093 (E_RNA) where: Base-Base interactions energy: -186.583 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.812 local terms energy: -77.714534 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -211.962890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.962890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.985650 (E_RNA) where: Base-Base interactions energy: -129.762 where: short stacking energy: -52.891 Base-Backbone interact. energy: -0.353 local terms energy: -81.870716 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -172.052365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.052365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.091486 (E_RNA) where: Base-Base interactions energy: -97.699 where: short stacking energy: -58.071 Base-Backbone interact. energy: 1.401 local terms energy: -75.793079 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -160.499455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.499455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.652393 (E_RNA) where: Base-Base interactions energy: -86.194 where: short stacking energy: -38.698 Base-Backbone interact. energy: 0.900 local terms energy: -75.358959 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.153 (S_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: 372 Temperature: 1.350000 Total energy: -147.957585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.957585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.967607 (E_RNA) where: Base-Base interactions energy: -75.786 where: short stacking energy: -39.846 Base-Backbone interact. energy: -0.176 local terms energy: -72.005567 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -327.754071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.754071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.873658 (E_RNA) where: Base-Base interactions energy: -235.169 where: short stacking energy: -89.817 Base-Backbone interact. energy: -1.395 local terms energy: -91.309639 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -309.489870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.489870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.489870 (E_RNA) where: Base-Base interactions energy: -214.634 where: short stacking energy: -74.027 Base-Backbone interact. energy: -0.300 local terms energy: -94.555856 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -286.824572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.824572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.824572 (E_RNA) where: Base-Base interactions energy: -198.807 where: short stacking energy: -68.132 Base-Backbone interact. energy: -0.240 local terms energy: -87.778045 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -16.221 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: 373 Temperature: 1.050000 Total energy: -286.006781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.006781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.370698 (E_RNA) where: Base-Base interactions energy: -198.103 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.242 local terms energy: -88.025928 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -274.178036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.178036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.201459 (E_RNA) where: Base-Base interactions energy: -184.764 where: short stacking energy: -58.710 Base-Backbone interact. energy: -0.756 local terms energy: -88.681724 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -272.444777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.444777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.636997 (E_RNA) where: Base-Base interactions energy: -184.871 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.241 local terms energy: -87.524993 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.192 (S_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: 373 Temperature: 1.200000 Total energy: -214.690444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.690444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.972184 (E_RNA) where: Base-Base interactions energy: -140.173 where: short stacking energy: -66.799 Base-Backbone interact. energy: 0.210 local terms energy: -75.008467 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -166.107921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.107921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.397280 (E_RNA) where: Base-Base interactions energy: -95.494 where: short stacking energy: -45.411 Base-Backbone interact. energy: -0.257 local terms energy: -70.646258 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -145.983777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.983777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.222134 (E_RNA) where: Base-Base interactions energy: -83.302 where: short stacking energy: -45.003 Base-Backbone interact. energy: -0.271 local terms energy: -62.649379 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.238 (S_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: 373 Temperature: 1.350000 Total energy: -159.610847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.610847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.640681 (E_RNA) where: Base-Base interactions energy: -89.832 where: short stacking energy: -49.345 Base-Backbone interact. energy: -0.159 local terms energy: -69.649750 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -327.037483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.037483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.054113 (E_RNA) where: Base-Base interactions energy: -226.695 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.489 local terms energy: -99.869974 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. 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: -320.918752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.918752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.952282 (E_RNA) where: Base-Base interactions energy: -230.571 where: short stacking energy: -84.091 Base-Backbone interact. energy: 0.442 local terms energy: -90.823204 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -280.977477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.977477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.977477 (E_RNA) where: Base-Base interactions energy: -197.709 where: short stacking energy: -69.862 Base-Backbone interact. energy: -1.425 local terms energy: -81.843559 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -15.716 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: 374 Temperature: 1.050000 Total energy: -279.359175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.359175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.389005 (E_RNA) where: Base-Base interactions energy: -186.025 where: short stacking energy: -66.486 Base-Backbone interact. energy: -0.228 local terms energy: -93.135713 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.030 (S_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: 374 Temperature: 1.100000 Total energy: -271.358879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.358879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.381663 (E_RNA) where: Base-Base interactions energy: -190.915 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.591 local terms energy: -79.875292 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.023 (S_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: 374 Temperature: 1.150000 Total energy: -277.068140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.068140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.154700 (E_RNA) where: Base-Base interactions energy: -182.589 where: short stacking energy: -74.086 Base-Backbone interact. energy: -0.539 local terms energy: -94.025830 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.087 (S_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: -226.082791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.082791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.082791 (E_RNA) where: Base-Base interactions energy: -149.332 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.346 local terms energy: -76.405364 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -11.010 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: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -177.081744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.081744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.110479 (E_RNA) where: Base-Base interactions energy: -95.992 where: short stacking energy: -47.762 Base-Backbone interact. energy: -0.064 local terms energy: -81.054350 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -13.593 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -149.136167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.136167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.149883 (E_RNA) where: Base-Base interactions energy: -77.882 where: short stacking energy: -46.308 Base-Backbone interact. energy: -0.913 local terms energy: -70.355462 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.014 (S_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: -140.892695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.892695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.902688 (E_RNA) where: Base-Base interactions energy: -75.690 where: short stacking energy: -38.530 Base-Backbone interact. energy: -0.251 local terms energy: -64.962061 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -319.641357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.641357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.641357 (E_RNA) where: Base-Base interactions energy: -221.478 where: short stacking energy: -85.162 Base-Backbone interact. energy: -0.789 local terms energy: -97.374472 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -19.867 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -324.363047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.363047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.374724 (E_RNA) where: Base-Base interactions energy: -232.850 where: short stacking energy: -86.124 Base-Backbone interact. energy: -0.456 local terms energy: -91.068908 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -294.554427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.554427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.582000 (E_RNA) where: Base-Base interactions energy: -206.635 where: short stacking energy: -69.965 Base-Backbone interact. energy: -1.243 local terms energy: -86.704096 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.028 (S_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: 375 Temperature: 1.050000 Total energy: -290.836242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.836242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.859149 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -78.113 Base-Backbone interact. energy: -1.226 local terms energy: -91.475802 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -281.208067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.208067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.295683 (E_RNA) where: Base-Base interactions energy: -198.228 where: short stacking energy: -64.265 Base-Backbone interact. energy: 0.247 local terms energy: -83.314936 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.088 (S_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: 375 Temperature: 1.150000 Total energy: -278.179999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.179999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.343229 (E_RNA) where: Base-Base interactions energy: -180.843 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.862 local terms energy: -96.637996 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.163 (S_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: -249.629726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.629726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.687749 (E_RNA) where: Base-Base interactions energy: -158.624 where: short stacking energy: -61.832 Base-Backbone interact. energy: 2.628 local terms energy: -93.691684 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -163.470296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.470296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.470296 (E_RNA) where: Base-Base interactions energy: -83.679 where: short stacking energy: -41.102 Base-Backbone interact. energy: -0.307 local terms energy: -79.484818 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -9.138 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: 375 Temperature: 1.300000 Total energy: -157.310140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.310140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.310140 (E_RNA) where: Base-Base interactions energy: -84.231 where: short stacking energy: -51.808 Base-Backbone interact. energy: 1.225 local terms energy: -74.304138 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -10.781 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: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -153.833915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.833915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.993700 (E_RNA) where: Base-Base interactions energy: -84.119 where: short stacking energy: -51.570 Base-Backbone interact. energy: -0.483 local terms energy: -69.392067 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -331.061430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.061430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.061430 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -83.828 Base-Backbone interact. energy: -0.655 local terms energy: -102.794789 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -18.781 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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -317.907593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.907593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.935120 (E_RNA) where: Base-Base interactions energy: -228.865 where: short stacking energy: -80.876 Base-Backbone interact. energy: -0.795 local terms energy: -88.274564 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -306.503516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.503516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.752620 (E_RNA) where: Base-Base interactions energy: -206.571 where: short stacking energy: -75.633 Base-Backbone interact. energy: -1.178 local terms energy: -99.003220 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.249 (S_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: 376 Temperature: 1.050000 Total energy: -285.937839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.937839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.282504 (E_RNA) where: Base-Base interactions energy: -195.850 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.220 local terms energy: -90.212573 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. 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: -291.564696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.564696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.584388 (E_RNA) where: Base-Base interactions energy: -208.653 where: short stacking energy: -77.645 Base-Backbone interact. energy: 0.034 local terms energy: -82.964956 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.020 (S_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: 376 Temperature: 1.150000 Total energy: -265.003001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.003001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.044759 (E_RNA) where: Base-Base interactions energy: -171.519 where: short stacking energy: -71.053 Base-Backbone interact. energy: -0.397 local terms energy: -93.128630 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.042 (S_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: 376 Temperature: 1.200000 Total energy: -236.602519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.602519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.672501 (E_RNA) where: Base-Base interactions energy: -157.011 where: short stacking energy: -53.317 Base-Backbone interact. energy: -0.372 local terms energy: -79.290069 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -169.186238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.186238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.252051 (E_RNA) where: Base-Base interactions energy: -83.464 where: short stacking energy: -45.339 Base-Backbone interact. energy: -0.096 local terms energy: -85.691731 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.066 (S_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: 376 Temperature: 1.300000 Total energy: -158.915452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.915452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.940449 (E_RNA) where: Base-Base interactions energy: -93.930 where: short stacking energy: -55.000 Base-Backbone interact. energy: -0.247 local terms energy: -64.764074 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.025 (S_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: -145.126355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.126355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.148530 (E_RNA) where: Base-Base interactions energy: -81.289 where: short stacking energy: -42.705 Base-Backbone interact. energy: -0.386 local terms energy: -63.473157 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -326.422085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.422085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.499995 (E_RNA) where: Base-Base interactions energy: -227.688 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.641 local terms energy: -98.171233 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. 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: -314.883702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.883702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.957586 (E_RNA) where: Base-Base interactions energy: -224.359 where: short stacking energy: -80.116 Base-Backbone interact. energy: -0.616 local terms energy: -89.982630 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -304.503270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.503270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.575244 (E_RNA) where: Base-Base interactions energy: -213.068 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.751 local terms energy: -90.756791 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.072 (S_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: 377 Temperature: 1.050000 Total energy: -284.165249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.165249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.192741 (E_RNA) where: Base-Base interactions energy: -186.466 where: short stacking energy: -76.959 Base-Backbone interact. energy: -0.325 local terms energy: -97.401918 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.027 (S_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: 377 Temperature: 1.100000 Total energy: -309.420417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.420417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.430351 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -82.768 Base-Backbone interact. energy: 0.024 local terms energy: -81.956196 where: bonds (distance) C4'-P energy: -10.208 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.010 (S_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: 377 Temperature: 1.150000 Total energy: -258.533997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.533997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.580498 (E_RNA) where: Base-Base interactions energy: -170.147 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.401 local terms energy: -88.033077 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.047 (S_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: 377 Temperature: 1.200000 Total energy: -229.479118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.479118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.479118 (E_RNA) where: Base-Base interactions energy: -146.983 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.791 local terms energy: -81.704478 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -10.515 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -165.474529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.474529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.474529 (E_RNA) where: Base-Base interactions energy: -93.650 where: short stacking energy: -45.083 Base-Backbone interact. energy: -0.124 local terms energy: -71.700053 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -11.934 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: 377 Temperature: 1.300000 Total energy: -150.060201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.060201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.060201 (E_RNA) where: Base-Base interactions energy: -85.462 where: short stacking energy: -50.162 Base-Backbone interact. energy: -0.446 local terms energy: -64.152754 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -6.396 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -151.938016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.938016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.459870 (E_RNA) where: Base-Base interactions energy: -89.792 where: short stacking energy: -49.599 Base-Backbone interact. energy: -0.430 local terms energy: -62.238254 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -324.786395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.786395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.039908 (E_RNA) where: Base-Base interactions energy: -228.055 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.675 local terms energy: -96.309529 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -321.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.095769 (E_RNA) where: Base-Base interactions energy: -219.924 where: short stacking energy: -74.263 Base-Backbone interact. energy: -0.623 local terms energy: -100.549397 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -304.623392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.623392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.666829 (E_RNA) where: Base-Base interactions energy: -209.924 where: short stacking energy: -67.698 Base-Backbone interact. energy: -1.571 local terms energy: -93.171795 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.043 (S_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: 378 Temperature: 1.050000 Total energy: -299.527097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.527097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.527097 (E_RNA) where: Base-Base interactions energy: -207.912 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.547 local terms energy: -91.068633 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -15.275 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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -304.662900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.662900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.707677 (E_RNA) where: Base-Base interactions energy: -215.337 where: short stacking energy: -75.388 Base-Backbone interact. energy: -0.671 local terms energy: -88.700451 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.045 (S_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: 378 Temperature: 1.150000 Total energy: -241.374726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.374726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.461646 (E_RNA) where: Base-Base interactions energy: -141.402 where: short stacking energy: -70.512 Base-Backbone interact. energy: -0.263 local terms energy: -99.797014 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.087 (S_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: 378 Temperature: 1.200000 Total energy: -243.638173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.638173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.734902 (E_RNA) where: Base-Base interactions energy: -161.699 where: short stacking energy: -54.932 Base-Backbone interact. energy: 0.949 local terms energy: -82.984870 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -167.212612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.212612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.253079 (E_RNA) where: Base-Base interactions energy: -88.558 where: short stacking energy: -48.090 Base-Backbone interact. energy: -0.207 local terms energy: -78.487817 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. 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: -152.714384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.714384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.193879 (E_RNA) where: Base-Base interactions energy: -89.299 where: short stacking energy: -43.928 Base-Backbone interact. energy: -1.122 local terms energy: -62.772326 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.479 (S_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: 378 Temperature: 1.350000 Total energy: -144.166400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.166400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.196227 (E_RNA) where: Base-Base interactions energy: -72.412 where: short stacking energy: -39.174 Base-Backbone interact. energy: -0.224 local terms energy: -71.559754 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -320.246946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.246946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.246946 (E_RNA) where: Base-Base interactions energy: -226.501 where: short stacking energy: -81.655 Base-Backbone interact. energy: -1.297 local terms energy: -92.449262 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -318.114562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.114562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.138654 (E_RNA) where: Base-Base interactions energy: -222.182 where: short stacking energy: -78.620 Base-Backbone interact. energy: -1.555 local terms energy: -94.401250 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -314.974747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.974747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.091027 (E_RNA) where: Base-Base interactions energy: -219.209 where: short stacking energy: -83.628 Base-Backbone interact. energy: 2.263 local terms energy: -98.144957 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.116 (S_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: 379 Temperature: 1.050000 Total energy: -313.499875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.499875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.499875 (E_RNA) where: Base-Base interactions energy: -221.882 where: short stacking energy: -82.061 Base-Backbone interact. energy: -0.276 local terms energy: -91.342479 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -20.287 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: 379 Temperature: 1.100000 Total energy: -305.268657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.268657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.323894 (E_RNA) where: Base-Base interactions energy: -214.892 where: short stacking energy: -75.075 Base-Backbone interact. energy: -0.699 local terms energy: -89.733744 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -218.576897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.576897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.619370 (E_RNA) where: Base-Base interactions energy: -141.094 where: short stacking energy: -65.228 Base-Backbone interact. energy: -0.453 local terms energy: -77.071690 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.042 (S_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: 379 Temperature: 1.200000 Total energy: -246.741293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.741293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.072700 (E_RNA) where: Base-Base interactions energy: -154.253 where: short stacking energy: -67.256 Base-Backbone interact. energy: -0.518 local terms energy: -92.301290 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.331 (S_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: 379 Temperature: 1.250000 Total energy: -162.332030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.332030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.525056 (E_RNA) where: Base-Base interactions energy: -86.554 where: short stacking energy: -43.228 Base-Backbone interact. energy: -0.345 local terms energy: -75.626035 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -146.461210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.461210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.768377 (E_RNA) where: Base-Base interactions energy: -70.544 where: short stacking energy: -36.928 Base-Backbone interact. energy: -0.425 local terms energy: -75.799762 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.307 (S_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: 379 Temperature: 1.350000 Total energy: -156.804538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.804538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.804538 (E_RNA) where: Base-Base interactions energy: -87.482 where: short stacking energy: -47.611 Base-Backbone interact. energy: -0.194 local terms energy: -69.129322 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -4.770 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: 380 Temperature: 0.900000 Total energy: -322.510494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.510494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.510494 (E_RNA) where: Base-Base interactions energy: -226.879 where: short stacking energy: -71.919 Base-Backbone interact. energy: -1.069 local terms energy: -94.562811 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -18.588 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -320.564697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.564697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.589658 (E_RNA) where: Base-Base interactions energy: -229.444 where: short stacking energy: -86.980 Base-Backbone interact. energy: -0.641 local terms energy: -90.504766 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 0.025 (S_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: 380 Temperature: 1.000000 Total energy: -329.306424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.306424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.349236 (E_RNA) where: Base-Base interactions energy: -229.554 where: short stacking energy: -78.979 Base-Backbone interact. energy: -0.672 local terms energy: -99.123569 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -298.614157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.614157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.614157 (E_RNA) where: Base-Base interactions energy: -210.448 where: short stacking energy: -76.645 Base-Backbone interact. energy: -0.218 local terms energy: -87.948849 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -19.635 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: 380 Temperature: 1.100000 Total energy: -298.304783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.304783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.332907 (E_RNA) where: Base-Base interactions energy: -216.855 where: short stacking energy: -78.652 Base-Backbone interact. energy: -0.610 local terms energy: -80.868221 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -226.274600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.274600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.300192 (E_RNA) where: Base-Base interactions energy: -140.817 where: short stacking energy: -67.228 Base-Backbone interact. energy: -0.067 local terms energy: -85.416005 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.026 (S_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: 380 Temperature: 1.200000 Total energy: -245.886145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.886145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.886145 (E_RNA) where: Base-Base interactions energy: -149.004 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.458 local terms energy: -96.424642 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -19.290 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -172.964991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.964991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.006395 (E_RNA) where: Base-Base interactions energy: -100.711 where: short stacking energy: -52.509 Base-Backbone interact. energy: 0.952 local terms energy: -73.246666 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -149.978869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.978869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.167121 (E_RNA) where: Base-Base interactions energy: -83.624 where: short stacking energy: -39.983 Base-Backbone interact. energy: -0.260 local terms energy: -66.282445 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -3.009 Dist. restrs. and SS energy: 0.188 (S_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: 380 Temperature: 1.350000 Total energy: -153.558499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.558499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.558499 (E_RNA) where: Base-Base interactions energy: -82.370 where: short stacking energy: -42.913 Base-Backbone interact. energy: -0.696 local terms energy: -70.493212 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -5.700 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: 381 Temperature: 0.900000 Total energy: -326.558112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.558112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.558112 (E_RNA) where: Base-Base interactions energy: -231.822 where: short stacking energy: -79.532 Base-Backbone interact. energy: -0.788 local terms energy: -93.947844 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -21.287 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -318.457093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.457093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.457093 (E_RNA) where: Base-Base interactions energy: -225.309 where: short stacking energy: -82.747 Base-Backbone interact. energy: -1.949 local terms energy: -91.199379 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -20.702 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: 381 Temperature: 1.000000 Total energy: -314.792976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.792976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.792976 (E_RNA) where: Base-Base interactions energy: -220.295 where: short stacking energy: -67.514 Base-Backbone interact. energy: 0.339 local terms energy: -94.837422 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -17.316 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: 381 Temperature: 1.050000 Total energy: -299.758909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.758909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.758909 (E_RNA) where: Base-Base interactions energy: -215.235 where: short stacking energy: -75.579 Base-Backbone interact. energy: -2.226 local terms energy: -82.298179 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -16.185 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: 381 Temperature: 1.100000 Total energy: -293.130463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.130463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.131159 (E_RNA) where: Base-Base interactions energy: -210.130 where: short stacking energy: -80.568 Base-Backbone interact. energy: 2.521 local terms energy: -85.523029 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.001 (S_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: 381 Temperature: 1.150000 Total energy: -260.627841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.627841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.627841 (E_RNA) where: Base-Base interactions energy: -178.123 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.720 local terms energy: -81.785692 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -16.513 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -176.406551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.406551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.406551 (E_RNA) where: Base-Base interactions energy: -107.067 where: short stacking energy: -53.268 Base-Backbone interact. energy: -0.212 local terms energy: -69.127620 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -3.550 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -155.879229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.879229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.094536 (E_RNA) where: Base-Base interactions energy: -92.380 where: short stacking energy: -53.491 Base-Backbone interact. energy: -0.286 local terms energy: -63.428264 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -1.932 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -157.420127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.420127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.420127 (E_RNA) where: Base-Base interactions energy: -95.901 where: short stacking energy: -46.884 Base-Backbone interact. energy: -0.892 local terms energy: -60.626567 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -1.871 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -152.034644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.034644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.053488 (E_RNA) where: Base-Base interactions energy: -94.268 where: short stacking energy: -41.310 Base-Backbone interact. energy: -0.532 local terms energy: -57.253486 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -3.160 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -330.075698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.075698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.085957 (E_RNA) where: Base-Base interactions energy: -234.098 where: short stacking energy: -70.064 Base-Backbone interact. energy: -0.841 local terms energy: -95.147355 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -315.165194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.165194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.165194 (E_RNA) where: Base-Base interactions energy: -222.825 where: short stacking energy: -83.245 Base-Backbone interact. energy: 0.758 local terms energy: -93.098364 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -20.694 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: 382 Temperature: 1.000000 Total energy: -281.647415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.647415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.841173 (E_RNA) where: Base-Base interactions energy: -191.669 where: short stacking energy: -77.618 Base-Backbone interact. energy: 0.486 local terms energy: -90.657990 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -304.885498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.885498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.885498 (E_RNA) where: Base-Base interactions energy: -211.199 where: short stacking energy: -70.392 Base-Backbone interact. energy: -1.112 local terms energy: -92.573963 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -18.728 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: 382 Temperature: 1.100000 Total energy: -312.275309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.275309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.304029 (E_RNA) where: Base-Base interactions energy: -216.373 where: short stacking energy: -77.721 Base-Backbone interact. energy: 0.307 local terms energy: -96.238067 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.029 (S_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: 382 Temperature: 1.150000 Total energy: -261.410225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.410225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.485569 (E_RNA) where: Base-Base interactions energy: -180.378 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.668 local terms energy: -80.439762 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.075 (S_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: 382 Temperature: 1.200000 Total energy: -172.668692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.668692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.739662 (E_RNA) where: Base-Base interactions energy: -95.678 where: short stacking energy: -55.284 Base-Backbone interact. energy: -0.137 local terms energy: -76.925362 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -161.972545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.972545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.972545 (E_RNA) where: Base-Base interactions energy: -91.536 where: short stacking energy: -52.339 Base-Backbone interact. energy: -0.328 local terms energy: -70.108396 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -11.474 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: 382 Temperature: 1.300000 Total energy: -145.420345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.420345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.440367 (E_RNA) where: Base-Base interactions energy: -82.166 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.087 local terms energy: -63.187680 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.020 (S_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: -139.031777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.089044 (E_RNA) where: Base-Base interactions energy: -71.042 where: short stacking energy: -30.971 Base-Backbone interact. energy: -0.517 local terms energy: -67.530176 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -331.758418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.758418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.758418 (E_RNA) where: Base-Base interactions energy: -229.561 where: short stacking energy: -68.512 Base-Backbone interact. energy: -1.348 local terms energy: -100.849450 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -24.990 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -315.765991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.765991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.797661 (E_RNA) where: Base-Base interactions energy: -220.720 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.446 local terms energy: -94.631391 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -285.012492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.012492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.014210 (E_RNA) where: Base-Base interactions energy: -194.978 where: short stacking energy: -76.241 Base-Backbone interact. energy: -0.230 local terms energy: -89.806662 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.002 (S_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: -322.007769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.007769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.031276 (E_RNA) where: Base-Base interactions energy: -225.433 where: short stacking energy: -80.908 Base-Backbone interact. energy: -1.115 local terms energy: -95.482875 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -298.553994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.553994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.872326 (E_RNA) where: Base-Base interactions energy: -216.026 where: short stacking energy: -78.541 Base-Backbone interact. energy: -0.658 local terms energy: -82.188575 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.318 (S_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: 383 Temperature: 1.150000 Total energy: -269.890185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.890185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.057281 (E_RNA) where: Base-Base interactions energy: -180.649 where: short stacking energy: -66.685 Base-Backbone interact. energy: -0.373 local terms energy: -89.034624 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.167 (S_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: 383 Temperature: 1.200000 Total energy: -175.894502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.894502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.942629 (E_RNA) where: Base-Base interactions energy: -92.721 where: short stacking energy: -47.325 Base-Backbone interact. energy: -0.354 local terms energy: -82.867300 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -166.002502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.002502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.002502 (E_RNA) where: Base-Base interactions energy: -88.858 where: short stacking energy: -46.791 Base-Backbone interact. energy: 0.719 local terms energy: -77.863627 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -8.342 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: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -151.885150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.885150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.890870 (E_RNA) where: Base-Base interactions energy: -86.045 where: short stacking energy: -48.575 Base-Backbone interact. energy: 1.220 local terms energy: -67.065560 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.006 (S_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: -143.452022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.452022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.780434 (E_RNA) where: Base-Base interactions energy: -74.149 where: short stacking energy: -39.253 Base-Backbone interact. energy: -0.831 local terms energy: -68.801074 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -307.846350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.846350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.856803 (E_RNA) where: Base-Base interactions energy: -209.213 where: short stacking energy: -71.983 Base-Backbone interact. energy: -0.611 local terms energy: -98.032566 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -301.336129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.336129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.349116 (E_RNA) where: Base-Base interactions energy: -210.979 where: short stacking energy: -66.951 Base-Backbone interact. energy: -1.584 local terms energy: -88.786977 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.013 (S_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: 384 Temperature: 1.000000 Total energy: -312.712981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.712981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.821172 (E_RNA) where: Base-Base interactions energy: -220.000 where: short stacking energy: -67.878 Base-Backbone interact. energy: 0.118 local terms energy: -92.939670 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -277.747041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.747041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.827948 (E_RNA) where: Base-Base interactions energy: -182.344 where: short stacking energy: -74.216 Base-Backbone interact. energy: 0.057 local terms energy: -95.540568 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -278.341083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.341083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.369959 (E_RNA) where: Base-Base interactions energy: -195.496 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.559 local terms energy: -82.315176 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -293.541473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.541473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.655846 (E_RNA) where: Base-Base interactions energy: -210.984 where: short stacking energy: -78.959 Base-Backbone interact. energy: -1.004 local terms energy: -81.667835 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.114 (S_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: 384 Temperature: 1.200000 Total energy: -168.322851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.322851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.322851 (E_RNA) where: Base-Base interactions energy: -91.701 where: short stacking energy: -41.702 Base-Backbone interact. energy: -0.475 local terms energy: -76.147106 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -4.478 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: 384 Temperature: 1.250000 Total energy: -172.913522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.913522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.913522 (E_RNA) where: Base-Base interactions energy: -97.737 where: short stacking energy: -43.978 Base-Backbone interact. energy: -0.262 local terms energy: -74.914373 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -7.033 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: 384 Temperature: 1.300000 Total energy: -153.283397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.283397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.475423 (E_RNA) where: Base-Base interactions energy: -76.212 where: short stacking energy: -36.818 Base-Backbone interact. energy: 0.262 local terms energy: -77.525408 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.192 (S_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: -155.815808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.815808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.815808 (E_RNA) where: Base-Base interactions energy: -90.080 where: short stacking energy: -40.810 Base-Backbone interact. energy: 0.944 local terms energy: -66.679727 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -313.738706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.738706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.749496 (E_RNA) where: Base-Base interactions energy: -218.720 where: short stacking energy: -77.053 Base-Backbone interact. energy: 1.142 local terms energy: -96.171358 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.011 (S_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: 385 Temperature: 0.950000 Total energy: -311.805038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.805038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.823302 (E_RNA) where: Base-Base interactions energy: -211.969 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.539 local terms energy: -99.315298 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -286.406661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.406661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.464237 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -69.210 Base-Backbone interact. energy: -0.658 local terms energy: -77.556667 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -280.489238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.489238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.489238 (E_RNA) where: Base-Base interactions energy: -188.307 where: short stacking energy: -79.040 Base-Backbone interact. energy: -0.482 local terms energy: -91.700153 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -18.684 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: 385 Temperature: 1.100000 Total energy: -277.023210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.023210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.051152 (E_RNA) where: Base-Base interactions energy: -197.929 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.222 local terms energy: -78.900150 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -292.570104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.570104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.570104 (E_RNA) where: Base-Base interactions energy: -203.685 where: short stacking energy: -72.847 Base-Backbone interact. energy: 0.009 local terms energy: -88.893755 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -19.180 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -176.081039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.081039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.081039 (E_RNA) where: Base-Base interactions energy: -106.618 where: short stacking energy: -61.987 Base-Backbone interact. energy: -0.111 local terms energy: -69.352708 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -11.201 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: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -162.237425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.237425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.237425 (E_RNA) where: Base-Base interactions energy: -87.883 where: short stacking energy: -53.589 Base-Backbone interact. energy: -0.161 local terms energy: -74.193530 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -10.866 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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -163.719687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.719687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.720357 (E_RNA) where: Base-Base interactions energy: -93.414 where: short stacking energy: -48.695 Base-Backbone interact. energy: -0.197 local terms energy: -70.109738 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.001 (S_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: -151.861309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.861309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.958848 (E_RNA) where: Base-Base interactions energy: -78.958 where: short stacking energy: -40.798 Base-Backbone interact. energy: 2.771 local terms energy: -75.771993 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 0.098 (S_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: 386 Temperature: 0.900000 Total energy: -333.888389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.888389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.954813 (E_RNA) where: Base-Base interactions energy: -233.910 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.715 local terms energy: -99.330090 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -317.978480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.978480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.983380 (E_RNA) where: Base-Base interactions energy: -218.878 where: short stacking energy: -72.900 Base-Backbone interact. energy: -0.708 local terms energy: -98.397305 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -308.524810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.524810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.632328 (E_RNA) where: Base-Base interactions energy: -219.608 where: short stacking energy: -63.065 Base-Backbone interact. energy: -1.326 local terms energy: -87.697853 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -273.430676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.430676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.867709 (E_RNA) where: Base-Base interactions energy: -185.124 where: short stacking energy: -72.218 Base-Backbone interact. energy: -0.830 local terms energy: -87.913927 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -275.743279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.743279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.867525 (E_RNA) where: Base-Base interactions energy: -179.957 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.565 local terms energy: -95.346171 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -300.835614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.835614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.054182 (E_RNA) where: Base-Base interactions energy: -203.727 where: short stacking energy: -70.286 Base-Backbone interact. energy: -1.991 local terms energy: -95.335663 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -174.437942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.437942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.464495 (E_RNA) where: Base-Base interactions energy: -95.592 where: short stacking energy: -51.975 Base-Backbone interact. energy: -0.157 local terms energy: -78.714999 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -172.278214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.278214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.450619 (E_RNA) where: Base-Base interactions energy: -94.314 where: short stacking energy: -54.171 Base-Backbone interact. energy: 0.388 local terms energy: -78.524318 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. 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: -157.570241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.570241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.825203 (E_RNA) where: Base-Base interactions energy: -91.059 where: short stacking energy: -48.599 Base-Backbone interact. energy: -0.365 local terms energy: -66.401316 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: 1.284 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.255 (S_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: -140.719261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.719261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.152178 (E_RNA) where: Base-Base interactions energy: -80.657 where: short stacking energy: -47.811 Base-Backbone interact. energy: -0.265 local terms energy: -60.229752 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.433 (S_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: 387 Temperature: 0.900000 Total energy: -327.905920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.905920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.905920 (E_RNA) where: Base-Base interactions energy: -232.847 where: short stacking energy: -85.079 Base-Backbone interact. energy: -1.188 local terms energy: -93.870452 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -316.066401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.066401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.066401 (E_RNA) where: Base-Base interactions energy: -218.523 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.673 local terms energy: -96.870865 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -19.816 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -315.776998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.776998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.874087 (E_RNA) where: Base-Base interactions energy: -223.093 where: short stacking energy: -87.135 Base-Backbone interact. energy: -1.022 local terms energy: -91.759298 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -284.488115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.488115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.488115 (E_RNA) where: Base-Base interactions energy: -198.421 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.345 local terms energy: -85.721802 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -20.575 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -280.195933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.195933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.195933 (E_RNA) where: Base-Base interactions energy: -181.415 where: short stacking energy: -70.598 Base-Backbone interact. energy: -0.360 local terms energy: -98.420761 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -14.515 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: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -268.690101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.690101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.690101 (E_RNA) where: Base-Base interactions energy: -191.986 where: short stacking energy: -68.987 Base-Backbone interact. energy: 0.526 local terms energy: -77.229832 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -170.831255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.831255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.861961 (E_RNA) where: Base-Base interactions energy: -96.960 where: short stacking energy: -54.229 Base-Backbone interact. energy: 0.864 local terms energy: -74.765839 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -166.813145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.813145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.896084 (E_RNA) where: Base-Base interactions energy: -100.552 where: short stacking energy: -48.320 Base-Backbone interact. energy: 1.358 local terms energy: -67.702552 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. 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: -161.990425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.990425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.075800 (E_RNA) where: Base-Base interactions energy: -88.683 where: short stacking energy: -52.030 Base-Backbone interact. energy: -0.283 local terms energy: -73.109586 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.085 (S_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: -136.999192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.999192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.658467 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -47.678 Base-Backbone interact. energy: -0.398 local terms energy: -71.424650 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -310.571825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.571825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.624603 (E_RNA) where: Base-Base interactions energy: -220.938 where: short stacking energy: -69.212 Base-Backbone interact. energy: -0.823 local terms energy: -88.863516 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.053 (S_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: -322.837253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.837253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.902507 (E_RNA) where: Base-Base interactions energy: -228.169 where: short stacking energy: -87.248 Base-Backbone interact. energy: -0.622 local terms energy: -94.111876 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.065 (S_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: 388 Temperature: 1.000000 Total energy: -311.104848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.104848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.109801 (E_RNA) where: Base-Base interactions energy: -212.113 where: short stacking energy: -77.522 Base-Backbone interact. energy: -1.789 local terms energy: -97.207159 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -288.095616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.095616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.151666 (E_RNA) where: Base-Base interactions energy: -193.369 where: short stacking energy: -79.910 Base-Backbone interact. energy: 0.392 local terms energy: -95.174857 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.056 (S_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: 388 Temperature: 1.100000 Total energy: -262.891077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.891077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.891077 (E_RNA) where: Base-Base interactions energy: -187.278 where: short stacking energy: -64.429 Base-Backbone interact. energy: -0.707 local terms energy: -74.906579 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -12.161 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -271.373397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.373397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.373397 (E_RNA) where: Base-Base interactions energy: -189.520 where: short stacking energy: -67.538 Base-Backbone interact. energy: 0.888 local terms energy: -82.741686 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -16.836 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -175.490446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.490446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.496786 (E_RNA) where: Base-Base interactions energy: -97.741 where: short stacking energy: -44.369 Base-Backbone interact. energy: -1.899 local terms energy: -75.856580 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -181.249537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.249537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.346106 (E_RNA) where: Base-Base interactions energy: -97.391 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.075 local terms energy: -83.879716 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -162.734117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.734117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.816696 (E_RNA) where: Base-Base interactions energy: -83.508 where: short stacking energy: -40.704 Base-Backbone interact. energy: -0.101 local terms energy: -79.207817 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.083 (S_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: 388 Temperature: 1.350000 Total energy: -138.434179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.434179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.183910 (E_RNA) where: Base-Base interactions energy: -68.608 where: short stacking energy: -34.942 Base-Backbone interact. energy: -0.629 local terms energy: -69.946753 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -309.321388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.321388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.321388 (E_RNA) where: Base-Base interactions energy: -212.398 where: short stacking energy: -66.578 Base-Backbone interact. energy: -0.510 local terms energy: -96.413701 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -19.025 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -313.711554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.711554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.753401 (E_RNA) where: Base-Base interactions energy: -221.636 where: short stacking energy: -80.121 Base-Backbone interact. energy: 0.497 local terms energy: -92.614463 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.042 (S_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: 389 Temperature: 1.000000 Total energy: -314.790137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.790137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.790137 (E_RNA) where: Base-Base interactions energy: -217.235 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.072 local terms energy: -97.483210 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -19.168 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: 389 Temperature: 1.050000 Total energy: -283.358134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.358134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.572574 (E_RNA) where: Base-Base interactions energy: -204.007 where: short stacking energy: -70.737 Base-Backbone interact. energy: -0.650 local terms energy: -78.916062 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -270.564534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.564534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.569693 (E_RNA) where: Base-Base interactions energy: -184.904 where: short stacking energy: -72.821 Base-Backbone interact. energy: -0.587 local terms energy: -85.078421 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -178.831006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.831006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.835791 (E_RNA) where: Base-Base interactions energy: -100.013 where: short stacking energy: -61.785 Base-Backbone interact. energy: -0.399 local terms energy: -78.424616 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.005 (S_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: 389 Temperature: 1.200000 Total energy: -271.904942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.904942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.993503 (E_RNA) where: Base-Base interactions energy: -190.724 where: short stacking energy: -70.474 Base-Backbone interact. energy: -0.406 local terms energy: -80.863464 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -170.561370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.561370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.737177 (E_RNA) where: Base-Base interactions energy: -96.946 where: short stacking energy: -48.620 Base-Backbone interact. energy: -0.655 local terms energy: -73.136527 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.176 (S_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: 389 Temperature: 1.300000 Total energy: -165.648714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.648714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.651911 (E_RNA) where: Base-Base interactions energy: -88.618 where: short stacking energy: -49.381 Base-Backbone interact. energy: -0.246 local terms energy: -76.787502 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.003 (S_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: 389 Temperature: 1.350000 Total energy: -155.994327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.994327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.994327 (E_RNA) where: Base-Base interactions energy: -92.782 where: short stacking energy: -49.349 Base-Backbone interact. energy: 0.003 local terms energy: -63.215352 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -8.643 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -308.400895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.400895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.400895 (E_RNA) where: Base-Base interactions energy: -215.608 where: short stacking energy: -83.645 Base-Backbone interact. energy: -0.725 local terms energy: -92.067518 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -308.003116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.003116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.012329 (E_RNA) where: Base-Base interactions energy: -208.081 where: short stacking energy: -75.795 Base-Backbone interact. energy: -1.410 local terms energy: -98.520887 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.009 (S_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: 390 Temperature: 1.000000 Total energy: -317.509423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.509423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.516891 (E_RNA) where: Base-Base interactions energy: -226.243 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.646 local terms energy: -90.628179 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.007 (S_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: 390 Temperature: 1.050000 Total energy: -289.134860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.134860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.271424 (E_RNA) where: Base-Base interactions energy: -198.967 where: short stacking energy: -71.826 Base-Backbone interact. energy: -0.595 local terms energy: -89.709513 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -1.709 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -275.772786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.772786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.781423 (E_RNA) where: Base-Base interactions energy: -189.836 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.399 local terms energy: -85.546441 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -175.222529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.222529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.276970 (E_RNA) where: Base-Base interactions energy: -88.268 where: short stacking energy: -51.185 Base-Backbone interact. energy: -0.074 local terms energy: -86.934754 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -265.090515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.090515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.133797 (E_RNA) where: Base-Base interactions energy: -186.792 where: short stacking energy: -63.151 Base-Backbone interact. energy: -0.558 local terms energy: -77.784365 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -169.028158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.028158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.173224 (E_RNA) where: Base-Base interactions energy: -94.787 where: short stacking energy: -41.476 Base-Backbone interact. energy: -0.388 local terms energy: -73.998035 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 0.145 (S_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: -146.722718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.722718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.069617 (E_RNA) where: Base-Base interactions energy: -75.490 where: short stacking energy: -37.321 Base-Backbone interact. energy: -0.533 local terms energy: -71.045975 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.347 (S_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: 390 Temperature: 1.350000 Total energy: -151.421313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.421313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.566097 (E_RNA) where: Base-Base interactions energy: -76.144 where: short stacking energy: -38.970 Base-Backbone interact. energy: 0.577 local terms energy: -75.998816 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.145 (S_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: 391 Temperature: 0.900000 Total energy: -325.322189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.322189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.346500 (E_RNA) where: Base-Base interactions energy: -227.862 where: short stacking energy: -76.689 Base-Backbone interact. energy: 0.576 local terms energy: -98.060646 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -325.467484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.467484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.515387 (E_RNA) where: Base-Base interactions energy: -224.451 where: short stacking energy: -82.000 Base-Backbone interact. energy: 0.326 local terms energy: -101.390429 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -305.143426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.143426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.143426 (E_RNA) where: Base-Base interactions energy: -226.173 where: short stacking energy: -76.450 Base-Backbone interact. energy: -0.992 local terms energy: -77.979232 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -20.901 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: 391 Temperature: 1.050000 Total energy: -280.168909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.168909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.287869 (E_RNA) where: Base-Base interactions energy: -185.654 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.617 local terms energy: -94.017050 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.119 (S_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: 391 Temperature: 1.100000 Total energy: -265.915335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.915335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.943690 (E_RNA) where: Base-Base interactions energy: -183.125 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.587 local terms energy: -82.231375 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.028 (S_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: 391 Temperature: 1.150000 Total energy: -259.938798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.938798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.009782 (E_RNA) where: Base-Base interactions energy: -179.805 where: short stacking energy: -70.661 Base-Backbone interact. energy: 0.354 local terms energy: -80.558257 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.071 (S_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: 391 Temperature: 1.200000 Total energy: -172.387537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.387537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.648351 (E_RNA) where: Base-Base interactions energy: -87.462 where: short stacking energy: -53.130 Base-Backbone interact. energy: -0.159 local terms energy: -85.027782 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 0.261 (S_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: -157.711380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.711380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.767135 (E_RNA) where: Base-Base interactions energy: -81.129 where: short stacking energy: -38.952 Base-Backbone interact. energy: -0.501 local terms energy: -76.137266 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -150.884654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.884654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.295397 (E_RNA) where: Base-Base interactions energy: -80.117 where: short stacking energy: -38.228 Base-Backbone interact. energy: -0.012 local terms energy: -71.166548 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.411 (S_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: 391 Temperature: 1.350000 Total energy: -135.742812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.742812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.980882 (E_RNA) where: Base-Base interactions energy: -75.385 where: short stacking energy: -39.916 Base-Backbone interact. energy: -0.138 local terms energy: -60.458158 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -331.598794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.598794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.615557 (E_RNA) where: Base-Base interactions energy: -229.573 where: short stacking energy: -86.636 Base-Backbone interact. energy: -0.608 local terms energy: -101.434324 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.017 (S_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: 392 Temperature: 0.950000 Total energy: -321.399123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.399123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.602083 (E_RNA) where: Base-Base interactions energy: -226.557 where: short stacking energy: -81.682 Base-Backbone interact. energy: 0.786 local terms energy: -95.830548 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -296.791883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.791883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.905273 (E_RNA) where: Base-Base interactions energy: -205.828 where: short stacking energy: -66.393 Base-Backbone interact. energy: -1.072 local terms energy: -90.005187 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -277.886100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.886100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.886100 (E_RNA) where: Base-Base interactions energy: -192.226 where: short stacking energy: -73.213 Base-Backbone interact. energy: 0.234 local terms energy: -85.894179 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -18.312 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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -273.102375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.102375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.102375 (E_RNA) where: Base-Base interactions energy: -179.860 where: short stacking energy: -69.571 Base-Backbone interact. energy: 1.283 local terms energy: -94.525122 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -20.977 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -287.663545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.663545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.861001 (E_RNA) where: Base-Base interactions energy: -198.459 where: short stacking energy: -57.160 Base-Backbone interact. energy: -1.608 local terms energy: -87.793515 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -11.821 Dist. restrs. and SS energy: 0.197 (S_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: 392 Temperature: 1.200000 Total energy: -195.800814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.800814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.015249 (E_RNA) where: Base-Base interactions energy: -110.379 where: short stacking energy: -71.884 Base-Backbone interact. energy: 0.171 local terms energy: -85.807193 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.214 (S_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: 392 Temperature: 1.250000 Total energy: -167.682708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.682708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.682708 (E_RNA) where: Base-Base interactions energy: -102.543 where: short stacking energy: -55.188 Base-Backbone interact. energy: 0.057 local terms energy: -65.196324 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -8.909 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: 392 Temperature: 1.300000 Total energy: -159.557102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.557102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.557102 (E_RNA) where: Base-Base interactions energy: -88.120 where: short stacking energy: -35.553 Base-Backbone interact. energy: -0.644 local terms energy: -70.793187 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -4.714 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: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -152.073038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.073038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.109576 (E_RNA) where: Base-Base interactions energy: -79.952 where: short stacking energy: -37.887 Base-Backbone interact. energy: -0.910 local terms energy: -71.247306 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -333.962138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.962138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.962138 (E_RNA) where: Base-Base interactions energy: -237.320 where: short stacking energy: -91.785 Base-Backbone interact. energy: 0.539 local terms energy: -97.181631 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -309.054959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.054959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.060239 (E_RNA) where: Base-Base interactions energy: -215.808 where: short stacking energy: -81.533 Base-Backbone interact. energy: -0.175 local terms energy: -93.077276 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.005 (S_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: 393 Temperature: 1.000000 Total energy: -324.136894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.136894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.142701 (E_RNA) where: Base-Base interactions energy: -232.438 where: short stacking energy: -88.776 Base-Backbone interact. energy: -0.413 local terms energy: -91.292010 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -292.892739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.892739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.000298 (E_RNA) where: Base-Base interactions energy: -207.535 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.440 local terms energy: -85.026169 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -262.741176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.741176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.865174 (E_RNA) where: Base-Base interactions energy: -171.201 where: short stacking energy: -66.487 Base-Backbone interact. energy: -0.624 local terms energy: -91.039485 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -283.916632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.010489 (E_RNA) where: Base-Base interactions energy: -195.205 where: short stacking energy: -83.668 Base-Backbone interact. energy: -0.512 local terms energy: -88.294003 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.094 (S_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: 393 Temperature: 1.200000 Total energy: -186.917444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.917444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.934898 (E_RNA) where: Base-Base interactions energy: -104.389 where: short stacking energy: -53.209 Base-Backbone interact. energy: 0.268 local terms energy: -82.814080 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.017 (S_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: 393 Temperature: 1.250000 Total energy: -156.888107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.888107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.232207 (E_RNA) where: Base-Base interactions energy: -86.589 where: short stacking energy: -42.886 Base-Backbone interact. energy: -0.434 local terms energy: -70.208926 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.344 (S_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: 393 Temperature: 1.300000 Total energy: -166.305492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.305492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.502860 (E_RNA) where: Base-Base interactions energy: -80.642 where: short stacking energy: -40.455 Base-Backbone interact. energy: 2.194 local terms energy: -88.054398 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -154.277438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.277438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.532160 (E_RNA) where: Base-Base interactions energy: -74.161 where: short stacking energy: -40.641 Base-Backbone interact. energy: -0.112 local terms energy: -80.259235 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -317.233566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.233566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.403759 (E_RNA) where: Base-Base interactions energy: -226.088 where: short stacking energy: -85.123 Base-Backbone interact. energy: -1.395 local terms energy: -89.920374 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -318.129061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.129061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.129061 (E_RNA) where: Base-Base interactions energy: -226.483 where: short stacking energy: -80.563 Base-Backbone interact. energy: -1.209 local terms energy: -90.436596 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -22.994 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: 394 Temperature: 1.000000 Total energy: -315.763099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.763099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.781221 (E_RNA) where: Base-Base interactions energy: -229.569 where: short stacking energy: -83.477 Base-Backbone interact. energy: -0.397 local terms energy: -85.815255 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -288.543254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.543254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.609349 (E_RNA) where: Base-Base interactions energy: -196.636 where: short stacking energy: -69.755 Base-Backbone interact. energy: 0.876 local terms energy: -92.849426 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.066 (S_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: 394 Temperature: 1.100000 Total energy: -293.504184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.504184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.713287 (E_RNA) where: Base-Base interactions energy: -207.821 where: short stacking energy: -77.525 Base-Backbone interact. energy: 1.555 local terms energy: -87.447158 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.209 (S_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: 394 Temperature: 1.150000 Total energy: -267.602687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.602687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.602687 (E_RNA) where: Base-Base interactions energy: -176.998 where: short stacking energy: -67.873 Base-Backbone interact. energy: -0.252 local terms energy: -90.352158 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -178.973256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.973256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.242791 (E_RNA) where: Base-Base interactions energy: -91.088 where: short stacking energy: -53.151 Base-Backbone interact. energy: -0.127 local terms energy: -88.027063 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -11.008 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -161.471602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.471602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.715028 (E_RNA) where: Base-Base interactions energy: -85.178 where: short stacking energy: -44.491 Base-Backbone interact. energy: 2.068 local terms energy: -78.605050 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -163.506334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.506334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.534831 (E_RNA) where: Base-Base interactions energy: -90.489 where: short stacking energy: -52.372 Base-Backbone interact. energy: 0.667 local terms energy: -73.713482 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.028 (S_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: 394 Temperature: 1.350000 Total energy: -162.573109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.573109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.055979 (E_RNA) where: Base-Base interactions energy: -101.667 where: short stacking energy: -50.953 Base-Backbone interact. energy: -0.106 local terms energy: -61.282603 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -318.641495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.641495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.641495 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.332 local terms energy: -98.262162 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -20.978 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -322.460726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.460726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.924685 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -86.403 Base-Backbone interact. energy: -0.619 local terms energy: -95.725238 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.464 (S_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: 395 Temperature: 1.000000 Total energy: -312.088749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.088749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.107542 (E_RNA) where: Base-Base interactions energy: -220.294 where: short stacking energy: -78.978 Base-Backbone interact. energy: -0.087 local terms energy: -91.726599 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -294.534768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.534768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.534768 (E_RNA) where: Base-Base interactions energy: -210.287 where: short stacking energy: -72.173 Base-Backbone interact. energy: -0.628 local terms energy: -83.619490 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -17.332 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: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -286.820465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.820465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.850404 (E_RNA) where: Base-Base interactions energy: -202.127 where: short stacking energy: -71.664 Base-Backbone interact. energy: 0.012 local terms energy: -84.734658 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.030 (S_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: 395 Temperature: 1.150000 Total energy: -264.078338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.078338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.078338 (E_RNA) where: Base-Base interactions energy: -173.419 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.462 local terms energy: -90.197773 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -174.552023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.552023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.620452 (E_RNA) where: Base-Base interactions energy: -94.654 where: short stacking energy: -51.584 Base-Backbone interact. energy: 0.621 local terms energy: -80.588139 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.068 (S_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: 395 Temperature: 1.250000 Total energy: -176.843941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.843941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.843941 (E_RNA) where: Base-Base interactions energy: -104.769 where: short stacking energy: -62.240 Base-Backbone interact. energy: -0.241 local terms energy: -71.834461 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -13.029 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: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -173.000661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.000661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.033979 (E_RNA) where: Base-Base interactions energy: -93.790 where: short stacking energy: -53.093 Base-Backbone interact. energy: 0.970 local terms energy: -80.214155 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.033 (S_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: 395 Temperature: 1.350000 Total energy: -147.826045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.826045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.581292 (E_RNA) where: Base-Base interactions energy: -71.731 where: short stacking energy: -39.105 Base-Backbone interact. energy: -0.008 local terms energy: -76.842827 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.755 (S_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: 396 Temperature: 0.900000 Total energy: -315.641013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.641013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.678438 (E_RNA) where: Base-Base interactions energy: -223.252 where: short stacking energy: -82.790 Base-Backbone interact. energy: 1.885 local terms energy: -94.310580 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -316.529351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.529351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.533643 (E_RNA) where: Base-Base interactions energy: -227.043 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.799 local terms energy: -88.691652 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.004 (S_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: 396 Temperature: 1.000000 Total energy: -316.984805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.984805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.160825 (E_RNA) where: Base-Base interactions energy: -219.935 where: short stacking energy: -78.116 Base-Backbone interact. energy: 0.379 local terms energy: -97.604184 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -279.933584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.933584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.933584 (E_RNA) where: Base-Base interactions energy: -187.661 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.562 local terms energy: -91.710988 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -24.632 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -294.196857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.196857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.245611 (E_RNA) where: Base-Base interactions energy: -210.573 where: short stacking energy: -74.501 Base-Backbone interact. energy: -0.613 local terms energy: -83.060021 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.049 (S_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: 396 Temperature: 1.150000 Total energy: -270.375654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.375654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.470543 (E_RNA) where: Base-Base interactions energy: -188.142 where: short stacking energy: -63.398 Base-Backbone interact. energy: 0.175 local terms energy: -82.503061 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -165.695501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.695501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.729273 (E_RNA) where: Base-Base interactions energy: -92.802 where: short stacking energy: -51.782 Base-Backbone interact. energy: -0.133 local terms energy: -72.795069 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.034 (S_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: 396 Temperature: 1.250000 Total energy: -155.973957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.973957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.987802 (E_RNA) where: Base-Base interactions energy: -80.269 where: short stacking energy: -46.975 Base-Backbone interact. energy: -0.169 local terms energy: -75.549905 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.014 (S_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: 396 Temperature: 1.300000 Total energy: -164.339486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.339486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.367958 (E_RNA) where: Base-Base interactions energy: -115.655 where: short stacking energy: -45.232 Base-Backbone interact. energy: -0.341 local terms energy: -48.371094 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: 0.160 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -154.119252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.119252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.165404 (E_RNA) where: Base-Base interactions energy: -89.669 where: short stacking energy: -46.384 Base-Backbone interact. energy: -0.220 local terms energy: -64.276500 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.046 (S_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: 397 Temperature: 0.900000 Total energy: -333.771347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.771347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.822963 (E_RNA) where: Base-Base interactions energy: -240.583 where: short stacking energy: -85.660 Base-Backbone interact. energy: -0.357 local terms energy: -92.883092 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -318.817818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.817818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.817818 (E_RNA) where: Base-Base interactions energy: -227.085 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.301 local terms energy: -91.432496 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -315.268241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.268241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.268241 (E_RNA) where: Base-Base interactions energy: -214.252 where: short stacking energy: -78.255 Base-Backbone interact. energy: -0.774 local terms energy: -100.242266 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -24.619 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: 397 Temperature: 1.050000 Total energy: -307.249113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.249113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.249113 (E_RNA) where: Base-Base interactions energy: -225.870 where: short stacking energy: -73.171 Base-Backbone interact. energy: -0.564 local terms energy: -80.815766 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -15.046 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -263.150264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.150264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.158556 (E_RNA) where: Base-Base interactions energy: -178.104 where: short stacking energy: -60.314 Base-Backbone interact. energy: 0.035 local terms energy: -85.090231 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.008 (S_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: 397 Temperature: 1.150000 Total energy: -267.919601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.919601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.024218 (E_RNA) where: Base-Base interactions energy: -179.557 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.950 local terms energy: -87.516518 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -176.893935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.893935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.917630 (E_RNA) where: Base-Base interactions energy: -89.427 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.113 local terms energy: -87.377309 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -184.910461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.910461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.939514 (E_RNA) where: Base-Base interactions energy: -113.562 where: short stacking energy: -68.293 Base-Backbone interact. energy: 2.408 local terms energy: -73.785642 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.029 (S_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: 397 Temperature: 1.300000 Total energy: -163.265681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.265681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.393331 (E_RNA) where: Base-Base interactions energy: -89.988 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.124 local terms energy: -73.281683 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -149.538165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.538165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.719521 (E_RNA) where: Base-Base interactions energy: -80.259 where: short stacking energy: -38.910 Base-Backbone interact. energy: -0.374 local terms energy: -69.086616 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -326.325167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.325167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.336266 (E_RNA) where: Base-Base interactions energy: -230.052 where: short stacking energy: -85.888 Base-Backbone interact. energy: 0.852 local terms energy: -97.135395 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.011 (S_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: 398 Temperature: 0.950000 Total energy: -324.443141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.443141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.443141 (E_RNA) where: Base-Base interactions energy: -226.892 where: short stacking energy: -84.771 Base-Backbone interact. energy: 0.319 local terms energy: -97.869855 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -21.353 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: 398 Temperature: 1.000000 Total energy: -301.195812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.195812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.195812 (E_RNA) where: Base-Base interactions energy: -216.332 where: short stacking energy: -77.283 Base-Backbone interact. energy: -0.563 local terms energy: -84.300103 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -18.120 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: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -291.284399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.284399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.404809 (E_RNA) where: Base-Base interactions energy: -208.170 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.619 local terms energy: -82.615753 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -251.704704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.704704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.708849 (E_RNA) where: Base-Base interactions energy: -157.555 where: short stacking energy: -67.931 Base-Backbone interact. energy: -0.754 local terms energy: -93.399355 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 0.004 (S_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: 398 Temperature: 1.150000 Total energy: -271.891230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.891230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.987081 (E_RNA) where: Base-Base interactions energy: -183.525 where: short stacking energy: -64.626 Base-Backbone interact. energy: -1.075 local terms energy: -87.386777 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.096 (S_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: 398 Temperature: 1.200000 Total energy: -182.242760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.242760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.251473 (E_RNA) where: Base-Base interactions energy: -110.950 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.091 local terms energy: -71.210516 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -175.249790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.249790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.349261 (E_RNA) where: Base-Base interactions energy: -103.693 where: short stacking energy: -50.071 Base-Backbone interact. energy: 0.269 local terms energy: -71.925989 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -165.924551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.924551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.953396 (E_RNA) where: Base-Base interactions energy: -97.127 where: short stacking energy: -50.809 Base-Backbone interact. energy: -0.292 local terms energy: -68.534523 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.029 (S_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: 398 Temperature: 1.350000 Total energy: -143.421338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.421338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.470985 (E_RNA) where: Base-Base interactions energy: -81.516 where: short stacking energy: -47.148 Base-Backbone interact. energy: -0.355 local terms energy: -61.599840 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -325.749394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.749394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.749394 (E_RNA) where: Base-Base interactions energy: -232.463 where: short stacking energy: -81.718 Base-Backbone interact. energy: 0.052 local terms energy: -93.338983 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -18.211 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -320.833968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.833968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.866172 (E_RNA) where: Base-Base interactions energy: -224.909 where: short stacking energy: -78.269 Base-Backbone interact. energy: -0.947 local terms energy: -95.010623 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.032 (S_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: 399 Temperature: 1.000000 Total energy: -316.829113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.829113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.869159 (E_RNA) where: Base-Base interactions energy: -230.847 where: short stacking energy: -77.655 Base-Backbone interact. energy: 0.430 local terms energy: -86.452578 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.040 (S_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: 399 Temperature: 1.050000 Total energy: -296.506761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.506761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.506761 (E_RNA) where: Base-Base interactions energy: -204.528 where: short stacking energy: -81.738 Base-Backbone interact. energy: -0.851 local terms energy: -91.128168 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -21.038 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -256.383282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.383282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.463163 (E_RNA) where: Base-Base interactions energy: -169.984 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.152 local terms energy: -86.327520 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -273.341382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.341382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.363149 (E_RNA) where: Base-Base interactions energy: -184.603 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.152 local terms energy: -88.608198 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -161.272768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.272768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.501248 (E_RNA) where: Base-Base interactions energy: -83.535 where: short stacking energy: -50.433 Base-Backbone interact. energy: -0.532 local terms energy: -77.434775 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -166.897098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.897098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.897098 (E_RNA) where: Base-Base interactions energy: -93.512 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.129 local terms energy: -73.256281 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -15.420 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -153.761743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.761743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.018692 (E_RNA) where: Base-Base interactions energy: -85.572 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.148 local terms energy: -68.298969 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.257 (S_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: 399 Temperature: 1.350000 Total energy: -176.416389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.416389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.416389 (E_RNA) where: Base-Base interactions energy: -99.996 where: short stacking energy: -43.837 Base-Backbone interact. energy: -0.564 local terms energy: -75.856990 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -9.967 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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -330.631493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.631493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.832732 (E_RNA) where: Base-Base interactions energy: -231.389 where: short stacking energy: -84.183 Base-Backbone interact. energy: 1.118 local terms energy: -100.561429 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -317.941589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.941589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.010277 (E_RNA) where: Base-Base interactions energy: -222.184 where: short stacking energy: -78.362 Base-Backbone interact. energy: -1.771 local terms energy: -94.054814 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.069 (S_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: 400 Temperature: 1.000000 Total energy: -301.750177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.750177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.750177 (E_RNA) where: Base-Base interactions energy: -219.007 where: short stacking energy: -67.912 Base-Backbone interact. energy: -0.717 local terms energy: -82.025860 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -14.017 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: 400 Temperature: 1.050000 Total energy: -279.729336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.729336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.752538 (E_RNA) where: Base-Base interactions energy: -184.961 where: short stacking energy: -80.638 Base-Backbone interact. energy: -0.257 local terms energy: -94.534704 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -276.952256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.952256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.542007 (E_RNA) where: Base-Base interactions energy: -191.649 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.501 local terms energy: -85.391733 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -260.479388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.479388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.479583 (E_RNA) where: Base-Base interactions energy: -168.011 where: short stacking energy: -68.706 Base-Backbone interact. energy: 0.481 local terms energy: -92.949213 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -16.964 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -176.109645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.109645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.369765 (E_RNA) where: Base-Base interactions energy: -95.072 where: short stacking energy: -60.408 Base-Backbone interact. energy: -0.197 local terms energy: -81.101635 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.260 (S_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: 400 Temperature: 1.250000 Total energy: -169.846830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.846830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.140232 (E_RNA) where: Base-Base interactions energy: -90.166 where: short stacking energy: -59.382 Base-Backbone interact. energy: -0.279 local terms energy: -82.694278 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 3.293 (S_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: 400 Temperature: 1.300000 Total energy: -156.791482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.791482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.850565 (E_RNA) where: Base-Base interactions energy: -90.889 where: short stacking energy: -55.495 Base-Backbone interact. energy: 0.251 local terms energy: -66.211933 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -151.411204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.411204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.648263 (E_RNA) where: Base-Base interactions energy: -86.524 where: short stacking energy: -36.571 Base-Backbone interact. energy: -0.261 local terms energy: -64.863753 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.237 (S_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: 401 Temperature: 0.900000 Total energy: -324.628589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.628589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.762401 (E_RNA) where: Base-Base interactions energy: -222.996 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.789 local terms energy: -100.976833 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.134 (S_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: 401 Temperature: 0.950000 Total energy: -317.805130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.805130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.805130 (E_RNA) where: Base-Base interactions energy: -222.562 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.693 local terms energy: -94.549664 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -18.247 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -315.838206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.838206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.969274 (E_RNA) where: Base-Base interactions energy: -225.202 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.482 local terms energy: -90.285724 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -284.376356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.376356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.445621 (E_RNA) where: Base-Base interactions energy: -189.949 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.323 local terms energy: -94.173682 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.069 (S_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: 401 Temperature: 1.100000 Total energy: -271.837213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.837213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.847792 (E_RNA) where: Base-Base interactions energy: -189.396 where: short stacking energy: -70.885 Base-Backbone interact. energy: -0.709 local terms energy: -81.742766 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.011 (S_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: 401 Temperature: 1.150000 Total energy: -273.796911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.796911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.796911 (E_RNA) where: Base-Base interactions energy: -188.757 where: short stacking energy: -78.577 Base-Backbone interact. energy: -0.478 local terms energy: -84.561745 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -9.913 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -23.140 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -175.901219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.901219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.956650 (E_RNA) where: Base-Base interactions energy: -99.337 where: short stacking energy: -57.572 Base-Backbone interact. energy: -0.008 local terms energy: -76.611437 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.055 (S_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: 401 Temperature: 1.250000 Total energy: -153.109775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.109775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.296946 (E_RNA) where: Base-Base interactions energy: -82.924 where: short stacking energy: -41.868 Base-Backbone interact. energy: -0.172 local terms energy: -70.200393 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.187 (S_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: 401 Temperature: 1.300000 Total energy: -164.040831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.040831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.384103 (E_RNA) where: Base-Base interactions energy: -82.869 where: short stacking energy: -47.881 Base-Backbone interact. energy: 0.103 local terms energy: -81.617791 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -145.983043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.983043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.044425 (E_RNA) where: Base-Base interactions energy: -71.178 where: short stacking energy: -38.398 Base-Backbone interact. energy: -0.217 local terms energy: -74.649771 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -325.921428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.921428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.943034 (E_RNA) where: Base-Base interactions energy: -233.622 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.989 local terms energy: -91.332060 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.022 (S_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: 402 Temperature: 0.950000 Total energy: -315.985253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.985253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.048619 (E_RNA) where: Base-Base interactions energy: -225.214 where: short stacking energy: -79.993 Base-Backbone interact. energy: -0.687 local terms energy: -90.148548 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -290.279641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.279641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.279641 (E_RNA) where: Base-Base interactions energy: -195.908 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.082 local terms energy: -94.290345 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -21.961 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: 402 Temperature: 1.050000 Total energy: -314.723926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.723926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.805509 (E_RNA) where: Base-Base interactions energy: -217.839 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.274 local terms energy: -96.692476 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -276.128260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.128260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.132402 (E_RNA) where: Base-Base interactions energy: -190.340 where: short stacking energy: -65.174 Base-Backbone interact. energy: 0.477 local terms energy: -86.270093 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.004 (S_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: 402 Temperature: 1.150000 Total energy: -260.617472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.617472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.849563 (E_RNA) where: Base-Base interactions energy: -173.888 where: short stacking energy: -56.878 Base-Backbone interact. energy: -0.756 local terms energy: -86.205805 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -182.384629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.384629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.384629 (E_RNA) where: Base-Base interactions energy: -100.869 where: short stacking energy: -41.854 Base-Backbone interact. energy: -0.213 local terms energy: -81.303197 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -8.408 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: 402 Temperature: 1.250000 Total energy: -169.622647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.622647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.622647 (E_RNA) where: Base-Base interactions energy: -97.171 where: short stacking energy: -56.488 Base-Backbone interact. energy: 1.155 local terms energy: -73.606398 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -0.726 tors. eta vs tors. theta energy: -13.198 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: 402 Temperature: 1.300000 Total energy: -168.088974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.088974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.088974 (E_RNA) where: Base-Base interactions energy: -85.085 where: short stacking energy: -37.839 Base-Backbone interact. energy: -0.362 local terms energy: -82.642001 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -12.889 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: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -168.215563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.215563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.215563 (E_RNA) where: Base-Base interactions energy: -100.394 where: short stacking energy: -57.951 Base-Backbone interact. energy: -0.109 local terms energy: -67.712795 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -11.538 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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -321.654239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.654239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.708254 (E_RNA) where: Base-Base interactions energy: -233.844 where: short stacking energy: -73.698 Base-Backbone interact. energy: -1.184 local terms energy: -86.679664 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.054 (S_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: 403 Temperature: 0.950000 Total energy: -324.047464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.047464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.047674 (E_RNA) where: Base-Base interactions energy: -231.937 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.487 local terms energy: -91.624513 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -21.556 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: 403 Temperature: 1.000000 Total energy: -289.206694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.206694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.263730 (E_RNA) where: Base-Base interactions energy: -189.923 where: short stacking energy: -88.083 Base-Backbone interact. energy: -0.592 local terms energy: -98.748771 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.057 (S_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: 403 Temperature: 1.050000 Total energy: -304.214028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.214028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.276787 (E_RNA) where: Base-Base interactions energy: -206.697 where: short stacking energy: -80.512 Base-Backbone interact. energy: -2.353 local terms energy: -95.227025 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -282.126882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.126882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.314530 (E_RNA) where: Base-Base interactions energy: -185.026 where: short stacking energy: -78.738 Base-Backbone interact. energy: -0.184 local terms energy: -97.104325 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.188 (S_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: 403 Temperature: 1.150000 Total energy: -261.772471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.772471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.772471 (E_RNA) where: Base-Base interactions energy: -176.448 where: short stacking energy: -61.798 Base-Backbone interact. energy: -0.428 local terms energy: -84.896384 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -15.870 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -179.008714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.008714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.297537 (E_RNA) where: Base-Base interactions energy: -111.700 where: short stacking energy: -46.657 Base-Backbone interact. energy: 0.195 local terms energy: -67.792752 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -170.473711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.473711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.542166 (E_RNA) where: Base-Base interactions energy: -103.968 where: short stacking energy: -61.244 Base-Backbone interact. energy: 1.319 local terms energy: -67.892893 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.068 (S_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: 403 Temperature: 1.300000 Total energy: -161.813152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.813152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.003116 (E_RNA) where: Base-Base interactions energy: -87.450 where: short stacking energy: -48.499 Base-Backbone interact. energy: -0.542 local terms energy: -74.010685 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.190 (S_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: 403 Temperature: 1.350000 Total energy: -147.424631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.424631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.056465 (E_RNA) where: Base-Base interactions energy: -73.580 where: short stacking energy: -44.670 Base-Backbone interact. energy: -0.906 local terms energy: -73.571095 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.632 (S_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: 404 Temperature: 0.900000 Total energy: -331.366207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.366207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.366207 (E_RNA) where: Base-Base interactions energy: -230.380 where: short stacking energy: -82.396 Base-Backbone interact. energy: -0.757 local terms energy: -100.229298 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -22.413 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: 404 Temperature: 0.950000 Total energy: -315.957233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.957233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.957233 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -72.765 Base-Backbone interact. energy: -0.054 local terms energy: -94.769189 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -16.032 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: 404 Temperature: 1.000000 Total energy: -280.542910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.542910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.567768 (E_RNA) where: Base-Base interactions energy: -181.387 where: short stacking energy: -85.177 Base-Backbone interact. energy: -0.811 local terms energy: -98.369223 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -320.011182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.011182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.011182 (E_RNA) where: Base-Base interactions energy: -224.373 where: short stacking energy: -82.691 Base-Backbone interact. energy: -1.113 local terms energy: -94.525347 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -21.970 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: 404 Temperature: 1.100000 Total energy: -275.061662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.061662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.425373 (E_RNA) where: Base-Base interactions energy: -191.753 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.289 local terms energy: -83.382901 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.364 (S_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: 404 Temperature: 1.150000 Total energy: -268.256948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.256948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.256948 (E_RNA) where: Base-Base interactions energy: -184.799 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.730 local terms energy: -82.727975 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -18.106 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -177.874261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.874261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.114073 (E_RNA) where: Base-Base interactions energy: -98.457 where: short stacking energy: -56.159 Base-Backbone interact. energy: -0.681 local terms energy: -78.976464 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -167.946661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.946661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.959545 (E_RNA) where: Base-Base interactions energy: -93.318 where: short stacking energy: -45.853 Base-Backbone interact. energy: -0.252 local terms energy: -74.389459 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. 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: -162.801186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.060957 (E_RNA) where: Base-Base interactions energy: -95.414 where: short stacking energy: -49.856 Base-Backbone interact. energy: -0.032 local terms energy: -67.615271 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.260 (S_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: 404 Temperature: 1.350000 Total energy: -149.910519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.910519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.918750 (E_RNA) where: Base-Base interactions energy: -83.114 where: short stacking energy: -43.398 Base-Backbone interact. energy: -0.309 local terms energy: -66.496025 where: bonds (distance) C4'-P energy: -8.490 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.008 (S_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: 405 Temperature: 0.900000 Total energy: -326.895875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.895875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.895875 (E_RNA) where: Base-Base interactions energy: -234.388 where: short stacking energy: -80.350 Base-Backbone interact. energy: -0.617 local terms energy: -91.891370 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -20.912 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: 405 Temperature: 0.950000 Total energy: -314.321475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.321475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.352236 (E_RNA) where: Base-Base interactions energy: -224.144 where: short stacking energy: -66.676 Base-Backbone interact. energy: -0.810 local terms energy: -89.397901 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. 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: -282.036012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.036012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.036012 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -90.268 Base-Backbone interact. energy: -0.584 local terms energy: -89.816197 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -23.907 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: 405 Temperature: 1.050000 Total energy: -300.784738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.784738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.792179 (E_RNA) where: Base-Base interactions energy: -210.233 where: short stacking energy: -75.555 Base-Backbone interact. energy: 0.263 local terms energy: -90.821873 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.007 (S_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: 405 Temperature: 1.100000 Total energy: -274.789199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.789199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.884668 (E_RNA) where: Base-Base interactions energy: -181.661 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.773 local terms energy: -92.450682 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -273.268212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.268212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.325222 (E_RNA) where: Base-Base interactions energy: -183.058 where: short stacking energy: -83.484 Base-Backbone interact. energy: -0.146 local terms energy: -90.121277 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -172.933825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.933825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.473287 (E_RNA) where: Base-Base interactions energy: -106.160 where: short stacking energy: -49.207 Base-Backbone interact. energy: 0.424 local terms energy: -67.737598 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -162.809533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.809533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.029852 (E_RNA) where: Base-Base interactions energy: -87.509 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.129 local terms energy: -75.392782 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -169.644221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.644221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.854171 (E_RNA) where: Base-Base interactions energy: -93.468 where: short stacking energy: -50.389 Base-Backbone interact. energy: -0.231 local terms energy: -76.155883 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.210 (S_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: 405 Temperature: 1.350000 Total energy: -166.773229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.773229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.783199 (E_RNA) where: Base-Base interactions energy: -85.269 where: short stacking energy: -41.448 Base-Backbone interact. energy: 2.004 local terms energy: -83.518088 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -313.354295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.354295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.354295 (E_RNA) where: Base-Base interactions energy: -234.507 where: short stacking energy: -72.012 Base-Backbone interact. energy: -1.036 local terms energy: -77.811173 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -13.332 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -317.480562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.480562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.511817 (E_RNA) where: Base-Base interactions energy: -224.132 where: short stacking energy: -73.712 Base-Backbone interact. energy: -0.162 local terms energy: -93.217230 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.031 (S_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: 406 Temperature: 1.000000 Total energy: -309.807737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.807737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.863518 (E_RNA) where: Base-Base interactions energy: -214.230 where: short stacking energy: -69.811 Base-Backbone interact. energy: -0.997 local terms energy: -94.636654 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. 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: -291.577756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.577756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.624567 (E_RNA) where: Base-Base interactions energy: -199.046 where: short stacking energy: -75.688 Base-Backbone interact. energy: -0.020 local terms energy: -92.558142 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.047 (S_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: 406 Temperature: 1.100000 Total energy: -273.873087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.873087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.903055 (E_RNA) where: Base-Base interactions energy: -178.849 where: short stacking energy: -68.213 Base-Backbone interact. energy: -0.719 local terms energy: -94.335224 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -260.087348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.087348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.087348 (E_RNA) where: Base-Base interactions energy: -174.853 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.546 local terms energy: -84.687764 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -175.502222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.502222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.522132 (E_RNA) where: Base-Base interactions energy: -96.384 where: short stacking energy: -54.520 Base-Backbone interact. energy: -0.018 local terms energy: -79.120213 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -173.143316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.143316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.163488 (E_RNA) where: Base-Base interactions energy: -95.602 where: short stacking energy: -48.402 Base-Backbone interact. energy: 0.183 local terms energy: -77.744804 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 0.020 (S_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: 406 Temperature: 1.300000 Total energy: -144.185275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.185275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.185275 (E_RNA) where: Base-Base interactions energy: -85.314 where: short stacking energy: -45.687 Base-Backbone interact. energy: -0.055 local terms energy: -58.815707 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -7.429 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -156.953374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.953374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.160539 (E_RNA) where: Base-Base interactions energy: -83.720 where: short stacking energy: -42.809 Base-Backbone interact. energy: 0.577 local terms energy: -74.017652 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -312.835640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.835640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.848663 (E_RNA) where: Base-Base interactions energy: -223.973 where: short stacking energy: -78.951 Base-Backbone interact. energy: -1.956 local terms energy: -86.919308 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.013 (S_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: 407 Temperature: 0.950000 Total energy: -319.210884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.210884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.217667 (E_RNA) where: Base-Base interactions energy: -221.521 where: short stacking energy: -76.496 Base-Backbone interact. energy: -1.101 local terms energy: -96.595508 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.007 (S_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: 407 Temperature: 1.000000 Total energy: -291.236322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.236322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.280186 (E_RNA) where: Base-Base interactions energy: -209.681 where: short stacking energy: -73.857 Base-Backbone interact. energy: -1.251 local terms energy: -80.348144 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: -286.837097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.837097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.848494 (E_RNA) where: Base-Base interactions energy: -191.868 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.449 local terms energy: -94.531588 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.011 (S_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: 407 Temperature: 1.100000 Total energy: -280.997333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.997333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.997333 (E_RNA) where: Base-Base interactions energy: -197.286 where: short stacking energy: -76.280 Base-Backbone interact. energy: -0.233 local terms energy: -83.478511 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -17.911 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -261.186300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.186300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.235990 (E_RNA) where: Base-Base interactions energy: -175.274 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.307 local terms energy: -85.654249 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.050 (S_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: 407 Temperature: 1.200000 Total energy: -170.621985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.621985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.680646 (E_RNA) where: Base-Base interactions energy: -106.347 where: short stacking energy: -64.080 Base-Backbone interact. energy: 0.091 local terms energy: -64.423921 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -9.049 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.059 (S_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: 407 Temperature: 1.250000 Total energy: -159.092268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.092268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.092268 (E_RNA) where: Base-Base interactions energy: -93.605 where: short stacking energy: -46.653 Base-Backbone interact. energy: -0.121 local terms energy: -65.366403 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -11.407 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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -165.914336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.914336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.917718 (E_RNA) where: Base-Base interactions energy: -91.415 where: short stacking energy: -48.458 Base-Backbone interact. energy: -0.282 local terms energy: -74.220437 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -156.815750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.815750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.523419 (E_RNA) where: Base-Base interactions energy: -76.021 where: short stacking energy: -36.185 Base-Backbone interact. energy: -0.289 local terms energy: -81.213166 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.708 (S_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: 408 Temperature: 0.900000 Total energy: -329.081071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.081071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.171079 (E_RNA) where: Base-Base interactions energy: -228.999 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.256 local terms energy: -99.915937 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.090 (S_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: 408 Temperature: 0.950000 Total energy: -311.384162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.384162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.494425 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -79.211 Base-Backbone interact. energy: 1.922 local terms energy: -92.836767 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 0.110 (S_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: 408 Temperature: 1.000000 Total energy: -310.712529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.712529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.716611 (E_RNA) where: Base-Base interactions energy: -224.236 where: short stacking energy: -72.971 Base-Backbone interact. energy: -1.033 local terms energy: -85.447735 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -292.007555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.007555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.010684 (E_RNA) where: Base-Base interactions energy: -197.629 where: short stacking energy: -82.297 Base-Backbone interact. energy: -0.342 local terms energy: -94.038848 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.003 (S_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: 408 Temperature: 1.100000 Total energy: -270.738076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.738076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.840219 (E_RNA) where: Base-Base interactions energy: -181.794 where: short stacking energy: -67.044 Base-Backbone interact. energy: -0.279 local terms energy: -88.767543 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -282.132631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.132631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.132631 (E_RNA) where: Base-Base interactions energy: -187.193 where: short stacking energy: -70.141 Base-Backbone interact. energy: -0.643 local terms energy: -94.296500 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -20.096 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: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -163.865574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.865574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.865574 (E_RNA) where: Base-Base interactions energy: -85.278 where: short stacking energy: -42.152 Base-Backbone interact. energy: -0.108 local terms energy: -78.478637 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -9.946 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: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -166.403778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.403778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.498186 (E_RNA) where: Base-Base interactions energy: -78.289 where: short stacking energy: -47.233 Base-Backbone interact. energy: -0.894 local terms energy: -87.314930 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -173.644054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.644054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.725882 (E_RNA) where: Base-Base interactions energy: -99.519 where: short stacking energy: -60.551 Base-Backbone interact. energy: -0.287 local terms energy: -73.920310 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -146.952457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.952457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.262812 (E_RNA) where: Base-Base interactions energy: -86.559 where: short stacking energy: -43.837 Base-Backbone interact. energy: 0.395 local terms energy: -61.098781 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.310 (S_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: 409 Temperature: 0.900000 Total energy: -330.460683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.460683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.485025 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -94.178 Base-Backbone interact. energy: 0.049 local terms energy: -104.667008 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.024 (S_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: 409 Temperature: 0.950000 Total energy: -316.148716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.148716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.155818 (E_RNA) where: Base-Base interactions energy: -224.819 where: short stacking energy: -72.747 Base-Backbone interact. energy: -0.594 local terms energy: -90.743094 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.007 (S_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: 409 Temperature: 1.000000 Total energy: -313.221201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.221201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.261476 (E_RNA) where: Base-Base interactions energy: -226.759 where: short stacking energy: -64.151 Base-Backbone interact. energy: -0.969 local terms energy: -85.533738 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -275.188595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.188595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.188595 (E_RNA) where: Base-Base interactions energy: -185.651 where: short stacking energy: -58.372 Base-Backbone interact. energy: -0.576 local terms energy: -88.962258 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -15.882 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: 409 Temperature: 1.100000 Total energy: -259.282984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.282984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.285512 (E_RNA) where: Base-Base interactions energy: -170.027 where: short stacking energy: -67.441 Base-Backbone interact. energy: -0.246 local terms energy: -89.012680 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -289.715239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.715239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.716396 (E_RNA) where: Base-Base interactions energy: -195.228 where: short stacking energy: -78.345 Base-Backbone interact. energy: -0.394 local terms energy: -94.093829 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.001 (S_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: 409 Temperature: 1.200000 Total energy: -175.386959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.386959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.569522 (E_RNA) where: Base-Base interactions energy: -90.969 where: short stacking energy: -49.226 Base-Backbone interact. energy: -0.022 local terms energy: -84.577944 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -160.135659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.135659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.163024 (E_RNA) where: Base-Base interactions energy: -85.376 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.426 local terms energy: -74.360724 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -161.739619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.739619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.741640 (E_RNA) where: Base-Base interactions energy: -85.377 where: short stacking energy: -43.961 Base-Backbone interact. energy: 0.189 local terms energy: -76.553338 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -150.599496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.599496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.790240 (E_RNA) where: Base-Base interactions energy: -85.191 where: short stacking energy: -34.562 Base-Backbone interact. energy: 1.161 local terms energy: -66.759880 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -320.457547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.491485 (E_RNA) where: Base-Base interactions energy: -227.821 where: short stacking energy: -86.452 Base-Backbone interact. energy: 0.663 local terms energy: -93.333561 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.034 (S_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: 410 Temperature: 0.950000 Total energy: -320.442669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.442669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.597557 (E_RNA) where: Base-Base interactions energy: -215.436 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.861 local terms energy: -104.300527 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.155 (S_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: 410 Temperature: 1.000000 Total energy: -304.742467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.742467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.820563 (E_RNA) where: Base-Base interactions energy: -214.508 where: short stacking energy: -75.577 Base-Backbone interact. energy: -0.822 local terms energy: -89.489929 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -282.981091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.981091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.981091 (E_RNA) where: Base-Base interactions energy: -194.206 where: short stacking energy: -63.190 Base-Backbone interact. energy: -1.203 local terms energy: -87.571710 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -17.323 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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -278.532245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.532245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.594652 (E_RNA) where: Base-Base interactions energy: -188.342 where: short stacking energy: -75.580 Base-Backbone interact. energy: 0.068 local terms energy: -90.320635 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.062 (S_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: 410 Temperature: 1.150000 Total energy: -276.669378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.669378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.700105 (E_RNA) where: Base-Base interactions energy: -188.413 where: short stacking energy: -80.278 Base-Backbone interact. energy: -1.088 local terms energy: -87.199363 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.031 (S_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: 410 Temperature: 1.200000 Total energy: -177.229659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.229659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.283194 (E_RNA) where: Base-Base interactions energy: -93.947 where: short stacking energy: -51.034 Base-Backbone interact. energy: -0.176 local terms energy: -83.160692 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -166.961266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.961266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.970303 (E_RNA) where: Base-Base interactions energy: -103.509 where: short stacking energy: -53.896 Base-Backbone interact. energy: -0.059 local terms energy: -63.402589 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -9.146 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -161.461380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.461380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.461380 (E_RNA) where: Base-Base interactions energy: -87.101 where: short stacking energy: -44.141 Base-Backbone interact. energy: -0.178 local terms energy: -74.183089 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -166.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.729886 (E_RNA) where: Base-Base interactions energy: -96.997 where: short stacking energy: -47.931 Base-Backbone interact. energy: -0.005 local terms energy: -69.727559 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -317.200885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.200885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.277363 (E_RNA) where: Base-Base interactions energy: -226.458 where: short stacking energy: -74.409 Base-Backbone interact. energy: -0.453 local terms energy: -90.365448 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -333.083918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.083918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.091677 (E_RNA) where: Base-Base interactions energy: -235.367 where: short stacking energy: -84.876 Base-Backbone interact. energy: -0.873 local terms energy: -96.851095 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.008 (S_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: 411 Temperature: 1.000000 Total energy: -310.809011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.809011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.958352 (E_RNA) where: Base-Base interactions energy: -211.497 where: short stacking energy: -80.191 Base-Backbone interact. energy: 1.449 local terms energy: -100.909902 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -283.835167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.835167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.850937 (E_RNA) where: Base-Base interactions energy: -194.493 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.339 local terms energy: -89.018340 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -287.416289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.416289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.549371 (E_RNA) where: Base-Base interactions energy: -199.545 where: short stacking energy: -83.337 Base-Backbone interact. energy: 0.433 local terms energy: -88.437207 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.133 (S_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: 411 Temperature: 1.150000 Total energy: -280.157337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.157337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.179933 (E_RNA) where: Base-Base interactions energy: -190.274 where: short stacking energy: -78.235 Base-Backbone interact. energy: -0.278 local terms energy: -89.628494 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.023 (S_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: 411 Temperature: 1.200000 Total energy: -166.906016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.906016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.997102 (E_RNA) where: Base-Base interactions energy: -99.733 where: short stacking energy: -48.608 Base-Backbone interact. energy: 2.053 local terms energy: -69.317071 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -175.486535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.486535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.509142 (E_RNA) where: Base-Base interactions energy: -105.293 where: short stacking energy: -64.500 Base-Backbone interact. energy: -1.010 local terms energy: -69.206684 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. 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: -162.589872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.589872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.664772 (E_RNA) where: Base-Base interactions energy: -102.006 where: short stacking energy: -50.003 Base-Backbone interact. energy: -0.728 local terms energy: -59.931054 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -150.687529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.687529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.772734 (E_RNA) where: Base-Base interactions energy: -94.140 where: short stacking energy: -41.773 Base-Backbone interact. energy: -0.238 local terms energy: -56.394920 where: bonds (distance) C4'-P energy: -9.313 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -333.969559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.969559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.002618 (E_RNA) where: Base-Base interactions energy: -236.100 where: short stacking energy: -86.501 Base-Backbone interact. energy: -0.622 local terms energy: -97.280724 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.033 (S_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: 412 Temperature: 0.950000 Total energy: -319.017434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.017434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.228142 (E_RNA) where: Base-Base interactions energy: -231.184 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.380 local terms energy: -87.664815 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.211 (S_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: 412 Temperature: 1.000000 Total energy: -312.708528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.708528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.803346 (E_RNA) where: Base-Base interactions energy: -206.120 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.693 local terms energy: -105.990172 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -285.219061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.219061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.253596 (E_RNA) where: Base-Base interactions energy: -206.338 where: short stacking energy: -86.509 Base-Backbone interact. energy: 3.586 local terms energy: -82.501258 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -303.399771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.399771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.418241 (E_RNA) where: Base-Base interactions energy: -210.193 where: short stacking energy: -77.741 Base-Backbone interact. energy: 0.505 local terms energy: -93.730189 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.018 (S_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: 412 Temperature: 1.150000 Total energy: -267.049449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.049449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.155060 (E_RNA) where: Base-Base interactions energy: -182.717 where: short stacking energy: -70.878 Base-Backbone interact. energy: -1.027 local terms energy: -83.411039 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.106 (S_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: 412 Temperature: 1.200000 Total energy: -187.158411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.158411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.184391 (E_RNA) where: Base-Base interactions energy: -95.452 where: short stacking energy: -52.254 Base-Backbone interact. energy: -0.112 local terms energy: -91.619749 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.026 (S_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: 412 Temperature: 1.250000 Total energy: -168.499029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.499029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.499029 (E_RNA) where: Base-Base interactions energy: -92.069 where: short stacking energy: -49.590 Base-Backbone interact. energy: -0.117 local terms energy: -76.313745 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -6.318 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -158.789539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.789539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.889851 (E_RNA) where: Base-Base interactions energy: -88.680 where: short stacking energy: -40.781 Base-Backbone interact. energy: -0.807 local terms energy: -69.402717 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.100 (S_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: 412 Temperature: 1.350000 Total energy: -163.407602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.407602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.500524 (E_RNA) where: Base-Base interactions energy: -91.428 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.016 local terms energy: -72.056616 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -322.730396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.730396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.743874 (E_RNA) where: Base-Base interactions energy: -223.228 where: short stacking energy: -82.929 Base-Backbone interact. energy: 0.581 local terms energy: -100.097059 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.013 (S_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: 413 Temperature: 0.950000 Total energy: -309.863843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.863843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.935806 (E_RNA) where: Base-Base interactions energy: -219.250 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.350 local terms energy: -90.335466 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.072 (S_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: 413 Temperature: 1.000000 Total energy: -301.082771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.082771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.082771 (E_RNA) where: Base-Base interactions energy: -207.353 where: short stacking energy: -84.374 Base-Backbone interact. energy: 0.302 local terms energy: -94.031123 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -24.306 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: 413 Temperature: 1.050000 Total energy: -301.877636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.877636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.877636 (E_RNA) where: Base-Base interactions energy: -203.596 where: short stacking energy: -88.852 Base-Backbone interact. energy: 0.357 local terms energy: -98.638617 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -21.398 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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -282.574404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.574404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.601751 (E_RNA) where: Base-Base interactions energy: -181.806 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.290 local terms energy: -100.505438 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.027 (S_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: 413 Temperature: 1.150000 Total energy: -272.168192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.168192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.783636 (E_RNA) where: Base-Base interactions energy: -186.077 where: short stacking energy: -73.695 Base-Backbone interact. energy: -0.608 local terms energy: -86.098059 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.615 (S_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: 413 Temperature: 1.200000 Total energy: -176.032495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.032495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.067475 (E_RNA) where: Base-Base interactions energy: -111.646 where: short stacking energy: -47.341 Base-Backbone interact. energy: 0.323 local terms energy: -64.744301 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -165.856333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.856333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.925519 (E_RNA) where: Base-Base interactions energy: -85.608 where: short stacking energy: -50.428 Base-Backbone interact. energy: -0.269 local terms energy: -80.049060 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.069 (S_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: 413 Temperature: 1.300000 Total energy: -159.387306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.387306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.435391 (E_RNA) where: Base-Base interactions energy: -88.054 where: short stacking energy: -46.105 Base-Backbone interact. energy: -0.280 local terms energy: -71.101284 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.048 (S_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: 413 Temperature: 1.350000 Total energy: -136.590322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.590322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.807784 (E_RNA) where: Base-Base interactions energy: -77.614 where: short stacking energy: -44.754 Base-Backbone interact. energy: 1.804 local terms energy: -60.997277 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -332.350474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.350474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.371977 (E_RNA) where: Base-Base interactions energy: -240.173 where: short stacking energy: -81.863 Base-Backbone interact. energy: -0.629 local terms energy: -91.569343 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.022 (S_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: 414 Temperature: 0.950000 Total energy: -316.399275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.399275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.444453 (E_RNA) where: Base-Base interactions energy: -219.990 where: short stacking energy: -81.713 Base-Backbone interact. energy: -1.183 local terms energy: -95.271321 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -318.294438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.294438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.294438 (E_RNA) where: Base-Base interactions energy: -228.887 where: short stacking energy: -78.694 Base-Backbone interact. energy: 0.073 local terms energy: -89.479730 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -20.258 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: 414 Temperature: 1.050000 Total energy: -279.690049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.690049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.770961 (E_RNA) where: Base-Base interactions energy: -181.558 where: short stacking energy: -81.504 Base-Backbone interact. energy: 0.018 local terms energy: -99.230851 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 1.081 (S_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: 414 Temperature: 1.100000 Total energy: -275.474147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.474147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.498112 (E_RNA) where: Base-Base interactions energy: -199.350 where: short stacking energy: -66.410 Base-Backbone interact. energy: 0.480 local terms energy: -76.628245 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -269.976598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.976598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.172598 (E_RNA) where: Base-Base interactions energy: -182.745 where: short stacking energy: -68.554 Base-Backbone interact. energy: -1.227 local terms energy: -86.201320 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.196 (S_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: 414 Temperature: 1.200000 Total energy: -184.978421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.978421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.978421 (E_RNA) where: Base-Base interactions energy: -109.886 where: short stacking energy: -52.784 Base-Backbone interact. energy: -0.242 local terms energy: -74.850397 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -14.860 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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -163.953215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.953215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.966448 (E_RNA) where: Base-Base interactions energy: -82.565 where: short stacking energy: -42.901 Base-Backbone interact. energy: -0.032 local terms energy: -81.370154 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -164.719236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.719236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.410813 (E_RNA) where: Base-Base interactions energy: -88.857 where: short stacking energy: -43.487 Base-Backbone interact. energy: 0.266 local terms energy: -76.819978 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.692 (S_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: 414 Temperature: 1.350000 Total energy: -157.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.347200 (E_RNA) where: Base-Base interactions energy: -89.739 where: short stacking energy: -49.767 Base-Backbone interact. energy: 1.113 local terms energy: -68.720874 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -325.511383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.511383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.519992 (E_RNA) where: Base-Base interactions energy: -227.564 where: short stacking energy: -79.104 Base-Backbone interact. energy: -0.669 local terms energy: -97.286661 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.009 (S_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: 415 Temperature: 0.950000 Total energy: -316.316350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.316350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.364297 (E_RNA) where: Base-Base interactions energy: -224.424 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.862 local terms energy: -91.077676 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -313.490821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.490821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.613650 (E_RNA) where: Base-Base interactions energy: -221.990 where: short stacking energy: -79.349 Base-Backbone interact. energy: -0.357 local terms energy: -91.266508 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.123 (S_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: 415 Temperature: 1.050000 Total energy: -278.949293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.949293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.949293 (E_RNA) where: Base-Base interactions energy: -185.417 where: short stacking energy: -70.162 Base-Backbone interact. energy: 0.156 local terms energy: -93.689193 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -17.136 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: 415 Temperature: 1.100000 Total energy: -277.519426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.519426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.651607 (E_RNA) where: Base-Base interactions energy: -184.229 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.354 local terms energy: -93.068687 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -260.995584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.995584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.995584 (E_RNA) where: Base-Base interactions energy: -172.255 where: short stacking energy: -74.060 Base-Backbone interact. energy: -0.900 local terms energy: -87.840753 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -19.015 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -174.511128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.511128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.536198 (E_RNA) where: Base-Base interactions energy: -91.650 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.124 local terms energy: -82.762119 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.025 (S_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: 415 Temperature: 1.250000 Total energy: -166.454093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.454093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.454093 (E_RNA) where: Base-Base interactions energy: -85.815 where: short stacking energy: -45.528 Base-Backbone interact. energy: -0.301 local terms energy: -80.337614 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -11.120 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -145.230688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.230688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.403666 (E_RNA) where: Base-Base interactions energy: -73.676 where: short stacking energy: -44.199 Base-Backbone interact. energy: 1.810 local terms energy: -73.537244 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.173 (S_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: 415 Temperature: 1.350000 Total energy: -138.119832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.119832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.749999 (E_RNA) where: Base-Base interactions energy: -80.897 where: short stacking energy: -43.622 Base-Backbone interact. energy: -0.084 local terms energy: -57.768578 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -3.425 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -327.738166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.738166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.759193 (E_RNA) where: Base-Base interactions energy: -230.321 where: short stacking energy: -86.581 Base-Backbone interact. energy: -1.681 local terms energy: -95.756530 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.021 (S_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: 416 Temperature: 0.950000 Total energy: -322.011969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.011969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.107652 (E_RNA) where: Base-Base interactions energy: -236.126 where: short stacking energy: -89.659 Base-Backbone interact. energy: 0.026 local terms energy: -86.007637 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -315.457240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.457240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.610615 (E_RNA) where: Base-Base interactions energy: -219.658 where: short stacking energy: -84.832 Base-Backbone interact. energy: -1.368 local terms energy: -94.584684 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -285.029209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.029209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.029209 (E_RNA) where: Base-Base interactions energy: -195.787 where: short stacking energy: -70.206 Base-Backbone interact. energy: -1.098 local terms energy: -88.144194 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -17.763 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -282.929384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.929384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.929384 (E_RNA) where: Base-Base interactions energy: -198.857 where: short stacking energy: -71.067 Base-Backbone interact. energy: -0.379 local terms energy: -83.693341 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -270.129706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.129706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.138521 (E_RNA) where: Base-Base interactions energy: -178.674 where: short stacking energy: -77.234 Base-Backbone interact. energy: 0.147 local terms energy: -91.611182 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.009 (S_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: 416 Temperature: 1.200000 Total energy: -193.778392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.778392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.585581 (E_RNA) where: Base-Base interactions energy: -111.538 where: short stacking energy: -64.380 Base-Backbone interact. energy: -0.008 local terms energy: -84.039517 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 1.807 (S_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: 416 Temperature: 1.250000 Total energy: -177.035253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.035253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.156812 (E_RNA) where: Base-Base interactions energy: -102.358 where: short stacking energy: -56.011 Base-Backbone interact. energy: -0.411 local terms energy: -74.387204 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -156.822156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.822156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.093747 (E_RNA) where: Base-Base interactions energy: -87.513 where: short stacking energy: -40.882 Base-Backbone interact. energy: -0.087 local terms energy: -69.493048 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.272 (S_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: 416 Temperature: 1.350000 Total energy: -167.464210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.464210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.548674 (E_RNA) where: Base-Base interactions energy: -95.158 where: short stacking energy: -53.471 Base-Backbone interact. energy: 0.687 local terms energy: -73.078256 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -330.639548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.639548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.661605 (E_RNA) where: Base-Base interactions energy: -230.231 where: short stacking energy: -87.272 Base-Backbone interact. energy: -0.577 local terms energy: -99.853941 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -317.558599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.558599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.558599 (E_RNA) where: Base-Base interactions energy: -216.942 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.276 local terms energy: -100.340778 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -21.985 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: 417 Temperature: 1.000000 Total energy: -308.062023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.062023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.124494 (E_RNA) where: Base-Base interactions energy: -221.435 where: short stacking energy: -77.253 Base-Backbone interact. energy: -0.469 local terms energy: -86.220755 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.062 (S_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: 417 Temperature: 1.050000 Total energy: -304.768931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.768931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.768931 (E_RNA) where: Base-Base interactions energy: -215.384 where: short stacking energy: -88.714 Base-Backbone interact. energy: 2.826 local terms energy: -92.211065 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -24.053 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: 417 Temperature: 1.100000 Total energy: -286.309266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.582945 (E_RNA) where: Base-Base interactions energy: -193.951 where: short stacking energy: -73.709 Base-Backbone interact. energy: -0.105 local terms energy: -92.527383 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.274 (S_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: 417 Temperature: 1.150000 Total energy: -255.760958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.760958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.975825 (E_RNA) where: Base-Base interactions energy: -172.378 where: short stacking energy: -67.384 Base-Backbone interact. energy: -0.615 local terms energy: -82.982543 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.215 (S_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: 417 Temperature: 1.200000 Total energy: -162.770584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.770584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.770584 (E_RNA) where: Base-Base interactions energy: -75.917 where: short stacking energy: -41.122 Base-Backbone interact. energy: -0.214 local terms energy: -86.639718 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -7.130 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: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -159.607828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.607828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.607828 (E_RNA) where: Base-Base interactions energy: -93.373 where: short stacking energy: -46.479 Base-Backbone interact. energy: -0.542 local terms energy: -65.692814 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -6.399 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: 417 Temperature: 1.300000 Total energy: -157.850782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.850782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.097375 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -52.136 Base-Backbone interact. energy: -0.533 local terms energy: -70.908694 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.247 (S_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: 417 Temperature: 1.350000 Total energy: -159.868864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.868864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.198330 (E_RNA) where: Base-Base interactions energy: -88.904 where: short stacking energy: -45.141 Base-Backbone interact. energy: -0.019 local terms energy: -71.275780 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. 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: -319.403298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.403298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.405810 (E_RNA) where: Base-Base interactions energy: -217.268 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.689 local terms energy: -101.449259 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -320.569794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.569794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.569794 (E_RNA) where: Base-Base interactions energy: -224.885 where: short stacking energy: -75.092 Base-Backbone interact. energy: 0.684 local terms energy: -96.369059 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -22.042 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: 418 Temperature: 1.000000 Total energy: -310.591807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.591807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.591807 (E_RNA) where: Base-Base interactions energy: -223.061 where: short stacking energy: -75.885 Base-Backbone interact. energy: 0.171 local terms energy: -87.702026 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -16.960 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: 418 Temperature: 1.050000 Total energy: -293.449323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.449323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.449323 (E_RNA) where: Base-Base interactions energy: -202.755 where: short stacking energy: -79.716 Base-Backbone interact. energy: 1.026 local terms energy: -91.720542 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -18.348 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: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -264.905094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.905094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.905094 (E_RNA) where: Base-Base interactions energy: -182.371 where: short stacking energy: -67.081 Base-Backbone interact. energy: 2.196 local terms energy: -84.729700 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -13.697 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: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -283.466071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.466071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.479428 (E_RNA) where: Base-Base interactions energy: -194.086 where: short stacking energy: -62.427 Base-Backbone interact. energy: -0.662 local terms energy: -88.731891 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -173.246185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.246185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.246185 (E_RNA) where: Base-Base interactions energy: -101.045 where: short stacking energy: -48.436 Base-Backbone interact. energy: -0.188 local terms energy: -72.012229 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -3.209 tors. eta vs tors. theta energy: -10.573 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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -163.240111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.240111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.431348 (E_RNA) where: Base-Base interactions energy: -86.132 where: short stacking energy: -46.711 Base-Backbone interact. energy: -0.762 local terms energy: -76.537749 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -151.359320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.359320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.501349 (E_RNA) where: Base-Base interactions energy: -76.406 where: short stacking energy: -41.216 Base-Backbone interact. energy: -0.260 local terms energy: -74.835769 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.142 (S_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: 418 Temperature: 1.350000 Total energy: -156.245965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.245965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.484004 (E_RNA) where: Base-Base interactions energy: -80.811 where: short stacking energy: -45.592 Base-Backbone interact. energy: 2.044 local terms energy: -77.717119 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. 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: -323.445998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.445998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.683074 (E_RNA) where: Base-Base interactions energy: -215.591 where: short stacking energy: -83.956 Base-Backbone interact. energy: -0.524 local terms energy: -107.568007 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.237 (S_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: 419 Temperature: 0.950000 Total energy: -307.925013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.925013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.925013 (E_RNA) where: Base-Base interactions energy: -212.559 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.529 local terms energy: -94.836346 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -21.141 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -313.496995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.496995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.496995 (E_RNA) where: Base-Base interactions energy: -223.324 where: short stacking energy: -83.446 Base-Backbone interact. energy: -1.555 local terms energy: -88.618400 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -16.336 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -266.948790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.948790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.968566 (E_RNA) where: Base-Base interactions energy: -183.170 where: short stacking energy: -63.601 Base-Backbone interact. energy: 2.416 local terms energy: -86.214594 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. 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: -280.977953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.977953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.977953 (E_RNA) where: Base-Base interactions energy: -195.161 where: short stacking energy: -82.991 Base-Backbone interact. energy: 1.294 local terms energy: -87.111079 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -15.705 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -280.574423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.574423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.588735 (E_RNA) where: Base-Base interactions energy: -196.642 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.348 local terms energy: -83.598558 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -170.348287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.348287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.378291 (E_RNA) where: Base-Base interactions energy: -89.202 where: short stacking energy: -41.188 Base-Backbone interact. energy: -0.440 local terms energy: -80.736266 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.030 (S_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: 419 Temperature: 1.250000 Total energy: -161.238823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.238823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.332209 (E_RNA) where: Base-Base interactions energy: -96.680 where: short stacking energy: -51.668 Base-Backbone interact. energy: -0.249 local terms energy: -64.402985 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -163.716379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.716379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.850090 (E_RNA) where: Base-Base interactions energy: -94.509 where: short stacking energy: -44.249 Base-Backbone interact. energy: -1.225 local terms energy: -68.116308 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.134 (S_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: 419 Temperature: 1.350000 Total energy: -139.379628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.379628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.029103 (E_RNA) where: Base-Base interactions energy: -69.517 where: short stacking energy: -41.977 Base-Backbone interact. energy: -0.402 local terms energy: -70.110520 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -331.106279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.106279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.193974 (E_RNA) where: Base-Base interactions energy: -220.374 where: short stacking energy: -88.264 Base-Backbone interact. energy: -1.826 local terms energy: -108.993386 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.088 (S_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: 420 Temperature: 0.950000 Total energy: -305.116926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.116926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.128642 (E_RNA) where: Base-Base interactions energy: -213.039 where: short stacking energy: -74.540 Base-Backbone interact. energy: 0.895 local terms energy: -92.984467 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -276.635509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.635509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.662698 (E_RNA) where: Base-Base interactions energy: -185.852 where: short stacking energy: -79.634 Base-Backbone interact. energy: -0.365 local terms energy: -90.446324 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.027 (S_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: 420 Temperature: 1.050000 Total energy: -303.976686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.976686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.144098 (E_RNA) where: Base-Base interactions energy: -211.494 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.541 local terms energy: -92.108522 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.167 (S_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: 420 Temperature: 1.100000 Total energy: -272.039155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.039155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.039155 (E_RNA) where: Base-Base interactions energy: -180.373 where: short stacking energy: -73.730 Base-Backbone interact. energy: -0.249 local terms energy: -91.416351 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -12.749 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: 420 Temperature: 1.150000 Total energy: -266.610352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.610352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.690935 (E_RNA) where: Base-Base interactions energy: -173.434 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.322 local terms energy: -92.934721 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -177.099556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.099556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.176880 (E_RNA) where: Base-Base interactions energy: -95.536 where: short stacking energy: -54.514 Base-Backbone interact. energy: 0.696 local terms energy: -82.336441 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 0.077 (S_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: 420 Temperature: 1.250000 Total energy: -170.910750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.910750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.910750 (E_RNA) where: Base-Base interactions energy: -91.347 where: short stacking energy: -48.876 Base-Backbone interact. energy: -0.925 local terms energy: -78.639287 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -13.007 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -167.284746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.284746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.284746 (E_RNA) where: Base-Base interactions energy: -90.964 where: short stacking energy: -45.020 Base-Backbone interact. energy: -0.631 local terms energy: -75.689476 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -5.866 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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -130.474084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.474084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.474889 (E_RNA) where: Base-Base interactions energy: -72.090 where: short stacking energy: -35.200 Base-Backbone interact. energy: -0.658 local terms energy: -57.727103 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -328.494725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.494725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.494725 (E_RNA) where: Base-Base interactions energy: -226.008 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.183 local terms energy: -102.304089 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -316.685146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.685146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.685146 (E_RNA) where: Base-Base interactions energy: -227.282 where: short stacking energy: -70.750 Base-Backbone interact. energy: 0.700 local terms energy: -90.102566 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -283.656603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.656603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.716431 (E_RNA) where: Base-Base interactions energy: -188.504 where: short stacking energy: -68.588 Base-Backbone interact. energy: -0.844 local terms energy: -94.368660 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -282.298853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.298853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.310161 (E_RNA) where: Base-Base interactions energy: -194.607 where: short stacking energy: -62.671 Base-Backbone interact. energy: -0.277 local terms energy: -87.426042 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.011 (S_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: 421 Temperature: 1.100000 Total energy: -302.679819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.679819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.679819 (E_RNA) where: Base-Base interactions energy: -214.160 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.894 local terms energy: -87.626430 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -17.520 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -172.898358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.898358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.973473 (E_RNA) where: Base-Base interactions energy: -88.449 where: short stacking energy: -40.188 Base-Backbone interact. energy: -0.253 local terms energy: -84.271550 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.075 (S_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: 421 Temperature: 1.200000 Total energy: -267.877424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.877424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.877424 (E_RNA) where: Base-Base interactions energy: -174.689 where: short stacking energy: -87.504 Base-Backbone interact. energy: -0.278 local terms energy: -92.910090 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -24.617 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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -174.475490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.475490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.503289 (E_RNA) where: Base-Base interactions energy: -99.168 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.613 local terms energy: -74.722784 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -9.367 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -159.458091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.458091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.582965 (E_RNA) where: Base-Base interactions energy: -91.224 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.469 local terms energy: -67.889416 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.125 (S_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: 421 Temperature: 1.350000 Total energy: -136.192217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.192217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.476940 (E_RNA) where: Base-Base interactions energy: -70.356 where: short stacking energy: -36.650 Base-Backbone interact. energy: 0.878 local terms energy: -66.999116 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -320.125690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.125690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.125690 (E_RNA) where: Base-Base interactions energy: -230.960 where: short stacking energy: -81.115 Base-Backbone interact. energy: -1.025 local terms energy: -88.140297 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -18.757 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -330.803297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.803297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.904087 (E_RNA) where: Base-Base interactions energy: -223.011 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.862 local terms energy: -107.031033 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -284.729327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.729327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.729327 (E_RNA) where: Base-Base interactions energy: -187.665 where: short stacking energy: -75.287 Base-Backbone interact. energy: -0.256 local terms energy: -96.807665 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -20.097 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: 422 Temperature: 1.050000 Total energy: -269.602624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.602624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.602624 (E_RNA) where: Base-Base interactions energy: -191.075 where: short stacking energy: -63.136 Base-Backbone interact. energy: -0.845 local terms energy: -77.682815 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -9.920 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -301.324572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.324572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.490415 (E_RNA) where: Base-Base interactions energy: -218.242 where: short stacking energy: -76.897 Base-Backbone interact. energy: -1.494 local terms energy: -81.754623 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -164.108511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.108511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.130976 (E_RNA) where: Base-Base interactions energy: -87.674 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.232 local terms energy: -76.224978 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.022 (S_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: 422 Temperature: 1.200000 Total energy: -257.988938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.988938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.062340 (E_RNA) where: Base-Base interactions energy: -178.058 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.757 local terms energy: -79.247093 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.073 (S_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: 422 Temperature: 1.250000 Total energy: -163.512863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.512863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.591492 (E_RNA) where: Base-Base interactions energy: -93.290 where: short stacking energy: -48.420 Base-Backbone interact. energy: 0.314 local terms energy: -70.615339 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.079 (S_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: 422 Temperature: 1.300000 Total energy: -154.296567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.296567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.296567 (E_RNA) where: Base-Base interactions energy: -90.672 where: short stacking energy: -52.023 Base-Backbone interact. energy: -0.149 local terms energy: -63.475862 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -9.091 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: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -144.729442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.729442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.871834 (E_RNA) where: Base-Base interactions energy: -82.535 where: short stacking energy: -49.590 Base-Backbone interact. energy: -0.134 local terms energy: -62.202438 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -313.841969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.841969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.900760 (E_RNA) where: Base-Base interactions energy: -213.541 where: short stacking energy: -74.118 Base-Backbone interact. energy: -0.618 local terms energy: -99.741482 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. 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: -321.098891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.098891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.142553 (E_RNA) where: Base-Base interactions energy: -226.799 where: short stacking energy: -93.396 Base-Backbone interact. energy: -1.003 local terms energy: -93.340439 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -293.254458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.254458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.554177 (E_RNA) where: Base-Base interactions energy: -197.503 where: short stacking energy: -78.447 Base-Backbone interact. energy: -0.467 local terms energy: -95.583794 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -302.549455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.549455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.732959 (E_RNA) where: Base-Base interactions energy: -207.851 where: short stacking energy: -80.838 Base-Backbone interact. energy: 1.610 local terms energy: -96.492018 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.184 (S_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: 423 Temperature: 1.100000 Total energy: -260.757812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.757812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.769538 (E_RNA) where: Base-Base interactions energy: -187.794 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.446 local terms energy: -72.529788 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -266.747335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.747335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.748773 (E_RNA) where: Base-Base interactions energy: -181.220 where: short stacking energy: -75.048 Base-Backbone interact. energy: -0.886 local terms energy: -84.642580 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -172.652033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.652033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.678062 (E_RNA) where: Base-Base interactions energy: -98.841 where: short stacking energy: -47.272 Base-Backbone interact. energy: 2.097 local terms energy: -75.933322 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.026 (S_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: 423 Temperature: 1.250000 Total energy: -179.204610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.204610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.312807 (E_RNA) where: Base-Base interactions energy: -100.334 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.179 local terms energy: -78.799928 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -152.098386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.098386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.405439 (E_RNA) where: Base-Base interactions energy: -83.017 where: short stacking energy: -53.121 Base-Backbone interact. energy: -0.415 local terms energy: -68.973516 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -176.618535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.618535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.649675 (E_RNA) where: Base-Base interactions energy: -107.033 where: short stacking energy: -44.500 Base-Backbone interact. energy: 0.224 local terms energy: -69.840567 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. 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: -322.361137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.361137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.429488 (E_RNA) where: Base-Base interactions energy: -220.604 where: short stacking energy: -85.561 Base-Backbone interact. energy: -1.833 local terms energy: -99.992701 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.068 (S_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: 424 Temperature: 0.950000 Total energy: -311.405259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.405259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.405259 (E_RNA) where: Base-Base interactions energy: -216.636 where: short stacking energy: -80.843 Base-Backbone interact. energy: 2.956 local terms energy: -97.725969 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -16.924 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -315.590767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.590767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.664586 (E_RNA) where: Base-Base interactions energy: -228.371 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.328 local terms energy: -86.965433 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -272.037649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.037649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.064732 (E_RNA) where: Base-Base interactions energy: -184.396 where: short stacking energy: -70.939 Base-Backbone interact. energy: -0.588 local terms energy: -87.080479 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -290.928680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.928680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.973696 (E_RNA) where: Base-Base interactions energy: -192.867 where: short stacking energy: -71.305 Base-Backbone interact. energy: -0.453 local terms energy: -97.653803 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.045 (S_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: 424 Temperature: 1.150000 Total energy: -264.358363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.358363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.494128 (E_RNA) where: Base-Base interactions energy: -172.503 where: short stacking energy: -58.914 Base-Backbone interact. energy: -0.276 local terms energy: -91.715945 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.136 (S_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: 424 Temperature: 1.200000 Total energy: -194.225822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.225822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.264547 (E_RNA) where: Base-Base interactions energy: -111.422 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.154 local terms energy: -82.688685 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -171.849169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.849169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.764491 (E_RNA) where: Base-Base interactions energy: -93.075 where: short stacking energy: -56.543 Base-Backbone interact. energy: -0.211 local terms energy: -79.478911 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.915 (S_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: 424 Temperature: 1.300000 Total energy: -154.451013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.451013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.452790 (E_RNA) where: Base-Base interactions energy: -89.922 where: short stacking energy: -36.483 Base-Backbone interact. energy: -1.003 local terms energy: -63.527614 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.002 (S_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: 424 Temperature: 1.350000 Total energy: -132.465116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.465116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.530345 (E_RNA) where: Base-Base interactions energy: -73.097 where: short stacking energy: -46.582 Base-Backbone interact. energy: 1.213 local terms energy: -60.646532 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. 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: -319.178938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.178938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.219165 (E_RNA) where: Base-Base interactions energy: -222.475 where: short stacking energy: -83.929 Base-Backbone interact. energy: -1.036 local terms energy: -95.708571 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -321.282924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.282924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.317248 (E_RNA) where: Base-Base interactions energy: -231.614 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.758 local terms energy: -88.944945 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.034 (S_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: 425 Temperature: 1.000000 Total energy: -308.935074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.935074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.244935 (E_RNA) where: Base-Base interactions energy: -214.903 where: short stacking energy: -71.003 Base-Backbone interact. energy: 0.365 local terms energy: -94.706710 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.310 (S_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: 425 Temperature: 1.050000 Total energy: -294.235773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.235773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.247325 (E_RNA) where: Base-Base interactions energy: -198.299 where: short stacking energy: -75.845 Base-Backbone interact. energy: -0.785 local terms energy: -95.162695 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -265.665165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.665165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.665165 (E_RNA) where: Base-Base interactions energy: -176.315 where: short stacking energy: -72.935 Base-Backbone interact. energy: -0.562 local terms energy: -88.787989 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -21.850 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: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -271.174076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.174076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.213370 (E_RNA) where: Base-Base interactions energy: -178.098 where: short stacking energy: -71.883 Base-Backbone interact. energy: -0.300 local terms energy: -92.815424 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.039 (S_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: 425 Temperature: 1.200000 Total energy: -202.122896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.122896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.129365 (E_RNA) where: Base-Base interactions energy: -117.671 where: short stacking energy: -53.475 Base-Backbone interact. energy: -0.435 local terms energy: -84.023914 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -165.605384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.605384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.619153 (E_RNA) where: Base-Base interactions energy: -93.606 where: short stacking energy: -58.529 Base-Backbone interact. energy: -0.137 local terms energy: -71.875701 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.014 (S_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: 425 Temperature: 1.300000 Total energy: -171.216950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.216950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.293252 (E_RNA) where: Base-Base interactions energy: -90.788 where: short stacking energy: -37.392 Base-Backbone interact. energy: -0.214 local terms energy: -80.291159 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.076 (S_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: 425 Temperature: 1.350000 Total energy: -160.805456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.805456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.811228 (E_RNA) where: Base-Base interactions energy: -87.967 where: short stacking energy: -50.057 Base-Backbone interact. energy: 0.474 local terms energy: -73.318762 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -322.670844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.670844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.670844 (E_RNA) where: Base-Base interactions energy: -230.283 where: short stacking energy: -88.193 Base-Backbone interact. energy: -0.402 local terms energy: -91.986250 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -303.922262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.922262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.083618 (E_RNA) where: Base-Base interactions energy: -204.133 where: short stacking energy: -70.361 Base-Backbone interact. energy: 2.233 local terms energy: -102.183570 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.161 (S_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: 426 Temperature: 1.000000 Total energy: -311.704791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.704791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.705550 (E_RNA) where: Base-Base interactions energy: -230.691 where: short stacking energy: -76.366 Base-Backbone interact. energy: -0.851 local terms energy: -80.163218 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.001 (S_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: 426 Temperature: 1.050000 Total energy: -285.429918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.429918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.491652 (E_RNA) where: Base-Base interactions energy: -202.216 where: short stacking energy: -72.149 Base-Backbone interact. energy: -1.454 local terms energy: -81.821601 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.062 (S_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: 426 Temperature: 1.100000 Total energy: -280.502081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.502081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.502081 (E_RNA) where: Base-Base interactions energy: -194.507 where: short stacking energy: -75.832 Base-Backbone interact. energy: 0.158 local terms energy: -86.153037 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -18.490 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: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -258.583655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.583655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.583655 (E_RNA) where: Base-Base interactions energy: -175.932 where: short stacking energy: -69.919 Base-Backbone interact. energy: -0.720 local terms energy: -81.931662 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -14.670 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -183.555732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.555732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.939465 (E_RNA) where: Base-Base interactions energy: -111.940 where: short stacking energy: -47.362 Base-Backbone interact. energy: -0.565 local terms energy: -71.434403 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.384 (S_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: 426 Temperature: 1.250000 Total energy: -165.320827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.320827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.348989 (E_RNA) where: Base-Base interactions energy: -83.019 where: short stacking energy: -35.412 Base-Backbone interact. energy: 0.274 local terms energy: -82.604763 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -160.549866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.549866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.926249 (E_RNA) where: Base-Base interactions energy: -95.955 where: short stacking energy: -52.914 Base-Backbone interact. energy: -0.344 local terms energy: -64.627761 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.376 (S_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: 426 Temperature: 1.350000 Total energy: -157.890673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.890673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.890673 (E_RNA) where: Base-Base interactions energy: -79.380 where: short stacking energy: -42.500 Base-Backbone interact. energy: -1.785 local terms energy: -76.726137 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -9.919 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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -325.372994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.372994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.372994 (E_RNA) where: Base-Base interactions energy: -237.944 where: short stacking energy: -88.147 Base-Backbone interact. energy: 0.136 local terms energy: -87.565459 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -17.270 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: 427 Temperature: 0.950000 Total energy: -305.923949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.923949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.923949 (E_RNA) where: Base-Base interactions energy: -226.553 where: short stacking energy: -76.773 Base-Backbone interact. energy: 0.093 local terms energy: -79.464155 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -15.045 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: 427 Temperature: 1.000000 Total energy: -309.446147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.446147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.446147 (E_RNA) where: Base-Base interactions energy: -223.536 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.602 local terms energy: -85.308108 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -281.995389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.995389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.012427 (E_RNA) where: Base-Base interactions energy: -184.113 where: short stacking energy: -71.963 Base-Backbone interact. energy: -1.326 local terms energy: -96.573589 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -278.080746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.080746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.121755 (E_RNA) where: Base-Base interactions energy: -186.619 where: short stacking energy: -66.461 Base-Backbone interact. energy: 0.219 local terms energy: -91.721284 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.041 (S_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: 427 Temperature: 1.150000 Total energy: -263.150818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.150818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.150818 (E_RNA) where: Base-Base interactions energy: -183.891 where: short stacking energy: -83.301 Base-Backbone interact. energy: 0.446 local terms energy: -79.705966 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -22.396 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -192.246163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.246163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.246163 (E_RNA) where: Base-Base interactions energy: -109.795 where: short stacking energy: -62.164 Base-Backbone interact. energy: -0.251 local terms energy: -82.199993 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -11.377 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: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -160.024049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.024049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.033687 (E_RNA) where: Base-Base interactions energy: -87.639 where: short stacking energy: -42.209 Base-Backbone interact. energy: -0.390 local terms energy: -72.004768 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.010 (S_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: 427 Temperature: 1.300000 Total energy: -160.862304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.862304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.862304 (E_RNA) where: Base-Base interactions energy: -97.065 where: short stacking energy: -53.486 Base-Backbone interact. energy: 0.014 local terms energy: -63.811230 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -146.792928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.792928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.802291 (E_RNA) where: Base-Base interactions energy: -91.651 where: short stacking energy: -45.542 Base-Backbone interact. energy: 0.218 local terms energy: -55.368526 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: 3.455 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -326.567119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.567119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.717163 (E_RNA) where: Base-Base interactions energy: -228.814 where: short stacking energy: -88.671 Base-Backbone interact. energy: -1.141 local terms energy: -96.762228 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.150 (S_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: 428 Temperature: 0.950000 Total energy: -319.705951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.705951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.745732 (E_RNA) where: Base-Base interactions energy: -233.480 where: short stacking energy: -77.466 Base-Backbone interact. energy: -1.051 local terms energy: -85.214350 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -313.679699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.679699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.679699 (E_RNA) where: Base-Base interactions energy: -221.125 where: short stacking energy: -78.685 Base-Backbone interact. energy: 3.146 local terms energy: -95.700546 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -16.213 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: 428 Temperature: 1.050000 Total energy: -294.936688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.936688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.936688 (E_RNA) where: Base-Base interactions energy: -196.113 where: short stacking energy: -75.503 Base-Backbone interact. energy: -1.753 local terms energy: -97.070780 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -20.974 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: 428 Temperature: 1.100000 Total energy: -283.027194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.027194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.050335 (E_RNA) where: Base-Base interactions energy: -196.572 where: short stacking energy: -85.266 Base-Backbone interact. energy: -0.918 local terms energy: -85.559651 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.023 (S_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: 428 Temperature: 1.150000 Total energy: -242.454025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.454025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.603952 (E_RNA) where: Base-Base interactions energy: -155.328 where: short stacking energy: -64.242 Base-Backbone interact. energy: -0.244 local terms energy: -87.032022 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.150 (S_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: 428 Temperature: 1.200000 Total energy: -161.637098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.637098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.934707 (E_RNA) where: Base-Base interactions energy: -87.203 where: short stacking energy: -48.312 Base-Backbone interact. energy: -0.081 local terms energy: -74.650220 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.298 (S_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: -165.182006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.182006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.455471 (E_RNA) where: Base-Base interactions energy: -81.897 where: short stacking energy: -50.539 Base-Backbone interact. energy: -0.025 local terms energy: -83.533610 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.273 (S_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: 428 Temperature: 1.300000 Total energy: -159.967830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.967830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.028308 (E_RNA) where: Base-Base interactions energy: -88.118 where: short stacking energy: -39.336 Base-Backbone interact. energy: -0.076 local terms energy: -71.834922 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.060 (S_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: 428 Temperature: 1.350000 Total energy: -154.131597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.131597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.459126 (E_RNA) where: Base-Base interactions energy: -82.256 where: short stacking energy: -46.664 Base-Backbone interact. energy: -0.195 local terms energy: -72.008214 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -329.059309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.059309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.059309 (E_RNA) where: Base-Base interactions energy: -232.518 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.744 local terms energy: -95.796910 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -20.815 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: 429 Temperature: 0.950000 Total energy: -309.370059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.370059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.370059 (E_RNA) where: Base-Base interactions energy: -224.446 where: short stacking energy: -79.118 Base-Backbone interact. energy: -1.416 local terms energy: -83.508224 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -14.357 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: 429 Temperature: 1.000000 Total energy: -309.026503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.026503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.026503 (E_RNA) where: Base-Base interactions energy: -225.279 where: short stacking energy: -76.174 Base-Backbone interact. energy: -0.024 local terms energy: -83.724010 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -16.393 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: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -289.428845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.428845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.428845 (E_RNA) where: Base-Base interactions energy: -202.835 where: short stacking energy: -76.905 Base-Backbone interact. energy: -1.173 local terms energy: -85.421498 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -282.658868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.658868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.667725 (E_RNA) where: Base-Base interactions energy: -196.519 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.470 local terms energy: -85.678728 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -243.795162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.795162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.875498 (E_RNA) where: Base-Base interactions energy: -154.026 where: short stacking energy: -74.070 Base-Backbone interact. energy: -0.276 local terms energy: -90.572848 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -173.514628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.514628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.567751 (E_RNA) where: Base-Base interactions energy: -94.210 where: short stacking energy: -60.905 Base-Backbone interact. energy: -0.215 local terms energy: -79.142319 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.053 (S_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: 429 Temperature: 1.250000 Total energy: -172.738715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.738715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.738715 (E_RNA) where: Base-Base interactions energy: -96.336 where: short stacking energy: -53.972 Base-Backbone interact. energy: 1.375 local terms energy: -77.777443 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -7.655 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: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -158.644712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.644712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.955206 (E_RNA) where: Base-Base interactions energy: -79.187 where: short stacking energy: -51.006 Base-Backbone interact. energy: -0.196 local terms energy: -79.572264 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.310 (S_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: 429 Temperature: 1.350000 Total energy: -133.354903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.354903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.038891 (E_RNA) where: Base-Base interactions energy: -81.053 where: short stacking energy: -42.895 Base-Backbone interact. energy: -1.062 local terms energy: -55.924737 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -321.771304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.771304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.771304 (E_RNA) where: Base-Base interactions energy: -233.390 where: short stacking energy: -80.276 Base-Backbone interact. energy: -0.990 local terms energy: -87.391498 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -14.325 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -320.841099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.841099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.955961 (E_RNA) where: Base-Base interactions energy: -228.829 where: short stacking energy: -88.646 Base-Backbone interact. energy: -1.646 local terms energy: -90.481085 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.115 (S_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: 430 Temperature: 1.000000 Total energy: -283.860008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.860008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.860008 (E_RNA) where: Base-Base interactions energy: -187.896 where: short stacking energy: -86.940 Base-Backbone interact. energy: -0.010 local terms energy: -95.953396 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -25.557 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: 430 Temperature: 1.050000 Total energy: -307.972045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.972045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.972045 (E_RNA) where: Base-Base interactions energy: -220.455 where: short stacking energy: -66.478 Base-Backbone interact. energy: -1.019 local terms energy: -86.497811 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -18.646 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -272.840698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.840698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.840698 (E_RNA) where: Base-Base interactions energy: -187.262 where: short stacking energy: -74.724 Base-Backbone interact. energy: -0.350 local terms energy: -85.228566 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -13.956 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -259.041811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.041811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.041811 (E_RNA) where: Base-Base interactions energy: -163.440 where: short stacking energy: -63.598 Base-Backbone interact. energy: 0.492 local terms energy: -96.093501 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -168.919937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.919937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.288306 (E_RNA) where: Base-Base interactions energy: -86.532 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.284 local terms energy: -82.471888 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -165.727137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.727137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.775458 (E_RNA) where: Base-Base interactions energy: -90.590 where: short stacking energy: -39.720 Base-Backbone interact. energy: -1.246 local terms energy: -73.939570 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.048 (S_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: 430 Temperature: 1.300000 Total energy: -166.351495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.351495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.402224 (E_RNA) where: Base-Base interactions energy: -99.634 where: short stacking energy: -56.635 Base-Backbone interact. energy: -0.392 local terms energy: -66.376013 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.051 (S_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: 430 Temperature: 1.350000 Total energy: -150.673668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.673668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.673668 (E_RNA) where: Base-Base interactions energy: -86.657 where: short stacking energy: -45.623 Base-Backbone interact. energy: -0.062 local terms energy: -63.954012 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -13.812 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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -326.319323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.319323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.333984 (E_RNA) where: Base-Base interactions energy: -235.749 where: short stacking energy: -79.682 Base-Backbone interact. energy: -1.119 local terms energy: -89.465905 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -316.445943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.445943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.445943 (E_RNA) where: Base-Base interactions energy: -220.104 where: short stacking energy: -67.506 Base-Backbone interact. energy: -1.051 local terms energy: -95.291115 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -15.296 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: 431 Temperature: 1.000000 Total energy: -285.548142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.548142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.697652 (E_RNA) where: Base-Base interactions energy: -187.984 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.994 local terms energy: -96.719609 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -310.641672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.641672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.641672 (E_RNA) where: Base-Base interactions energy: -221.911 where: short stacking energy: -82.760 Base-Backbone interact. energy: -0.876 local terms energy: -87.854432 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -15.393 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: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -291.384922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.384922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.388142 (E_RNA) where: Base-Base interactions energy: -207.392 where: short stacking energy: -72.314 Base-Backbone interact. energy: -0.231 local terms energy: -83.764823 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.003 (S_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: 431 Temperature: 1.150000 Total energy: -263.817412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.817412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.939602 (E_RNA) where: Base-Base interactions energy: -178.379 where: short stacking energy: -67.866 Base-Backbone interact. energy: -0.327 local terms energy: -85.233855 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.122 (S_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: 431 Temperature: 1.200000 Total energy: -170.405490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.405490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.434352 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.033 local terms energy: -80.340939 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -184.591536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.591536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.692070 (E_RNA) where: Base-Base interactions energy: -103.359 where: short stacking energy: -53.735 Base-Backbone interact. energy: -0.124 local terms energy: -81.209251 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.101 (S_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: 431 Temperature: 1.300000 Total energy: -155.825335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.825335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.835520 (E_RNA) where: Base-Base interactions energy: -88.247 where: short stacking energy: -44.673 Base-Backbone interact. energy: -1.166 local terms energy: -66.421667 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.010 (S_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: 431 Temperature: 1.350000 Total energy: -143.745621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.745621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.751728 (E_RNA) where: Base-Base interactions energy: -79.071 where: short stacking energy: -41.178 Base-Backbone interact. energy: -0.183 local terms energy: -64.498290 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -335.901991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.901991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.920768 (E_RNA) where: Base-Base interactions energy: -243.539 where: short stacking energy: -86.311 Base-Backbone interact. energy: -0.315 local terms energy: -92.067353 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.019 (S_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: 432 Temperature: 0.950000 Total energy: -317.273956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.273956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.330112 (E_RNA) where: Base-Base interactions energy: -222.976 where: short stacking energy: -76.526 Base-Backbone interact. energy: -0.818 local terms energy: -93.535576 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -309.780831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.780831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.794396 (E_RNA) where: Base-Base interactions energy: -221.295 where: short stacking energy: -72.950 Base-Backbone interact. energy: -0.134 local terms energy: -88.365407 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.014 (S_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: 432 Temperature: 1.050000 Total energy: -277.928911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.939882 (E_RNA) where: Base-Base interactions energy: -178.512 where: short stacking energy: -87.327 Base-Backbone interact. energy: 0.636 local terms energy: -100.064213 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -289.249320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.249320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.340625 (E_RNA) where: Base-Base interactions energy: -209.743 where: short stacking energy: -74.193 Base-Backbone interact. energy: 0.552 local terms energy: -80.150265 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -13.742 Dist. restrs. and SS energy: 0.091 (S_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: 432 Temperature: 1.150000 Total energy: -270.734549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.734549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.913884 (E_RNA) where: Base-Base interactions energy: -177.009 where: short stacking energy: -71.602 Base-Backbone interact. energy: -0.187 local terms energy: -93.717025 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.179 (S_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: 432 Temperature: 1.200000 Total energy: -170.829928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.829928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.986803 (E_RNA) where: Base-Base interactions energy: -94.029 where: short stacking energy: -53.969 Base-Backbone interact. energy: -0.293 local terms energy: -76.665074 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.157 (S_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: 432 Temperature: 1.250000 Total energy: -164.470757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.470757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.596555 (E_RNA) where: Base-Base interactions energy: -89.308 where: short stacking energy: -47.921 Base-Backbone interact. energy: -0.306 local terms energy: -74.982852 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -151.503038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.503038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.503038 (E_RNA) where: Base-Base interactions energy: -86.879 where: short stacking energy: -40.343 Base-Backbone interact. energy: -0.166 local terms energy: -64.458353 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -4.501 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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -162.333211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.333211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.371370 (E_RNA) where: Base-Base interactions energy: -98.544 where: short stacking energy: -52.064 Base-Backbone interact. energy: 0.571 local terms energy: -64.398336 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -335.369347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.369347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.436596 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -86.963 Base-Backbone interact. energy: -1.038 local terms energy: -96.636331 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.067 (S_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: 433 Temperature: 0.950000 Total energy: -314.502562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.502562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.781517 (E_RNA) where: Base-Base interactions energy: -219.893 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.613 local terms energy: -94.275348 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -296.780045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.780045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.819193 (E_RNA) where: Base-Base interactions energy: -221.189 where: short stacking energy: -69.953 Base-Backbone interact. energy: -0.504 local terms energy: -75.126724 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.039 (S_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: 433 Temperature: 1.050000 Total energy: -314.010348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.010348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.022783 (E_RNA) where: Base-Base interactions energy: -217.321 where: short stacking energy: -80.509 Base-Backbone interact. energy: 0.705 local terms energy: -97.407172 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -262.838508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.838508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.940033 (E_RNA) where: Base-Base interactions energy: -170.865 where: short stacking energy: -75.574 Base-Backbone interact. energy: -0.226 local terms energy: -91.848796 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.102 (S_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: 433 Temperature: 1.150000 Total energy: -260.132142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.132142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.132142 (E_RNA) where: Base-Base interactions energy: -171.917 where: short stacking energy: -82.853 Base-Backbone interact. energy: -0.529 local terms energy: -87.686776 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -24.191 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -192.516874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.516874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.716935 (E_RNA) where: Base-Base interactions energy: -101.450 where: short stacking energy: -58.473 Base-Backbone interact. energy: 0.473 local terms energy: -91.740863 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -171.933582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.933582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.037327 (E_RNA) where: Base-Base interactions energy: -95.615 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.113 local terms energy: -76.309857 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -173.205264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.205264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.243811 (E_RNA) where: Base-Base interactions energy: -101.058 where: short stacking energy: -59.510 Base-Backbone interact. energy: -0.857 local terms energy: -71.328209 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -9.503 Dist. restrs. and SS energy: 0.039 (S_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: 433 Temperature: 1.350000 Total energy: -150.202211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.202211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.296772 (E_RNA) where: Base-Base interactions energy: -82.782 where: short stacking energy: -44.863 Base-Backbone interact. energy: 0.590 local terms energy: -68.104545 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -330.161434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.161434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.252686 (E_RNA) where: Base-Base interactions energy: -235.427 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.327 local terms energy: -94.498671 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -323.026745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.026745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.026745 (E_RNA) where: Base-Base interactions energy: -229.471 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.092 local terms energy: -93.463668 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -313.366894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.366894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.419687 (E_RNA) where: Base-Base interactions energy: -223.417 where: short stacking energy: -80.925 Base-Backbone interact. energy: -0.446 local terms energy: -89.557442 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -309.536322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.536322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.536322 (E_RNA) where: Base-Base interactions energy: -213.426 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.271 local terms energy: -95.838665 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -17.624 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: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -282.626893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.626893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.895361 (E_RNA) where: Base-Base interactions energy: -193.437 where: short stacking energy: -78.366 Base-Backbone interact. energy: -0.732 local terms energy: -88.725871 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. 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: -263.993126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.993126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.009173 (E_RNA) where: Base-Base interactions energy: -171.118 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.229 local terms energy: -92.662775 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.016 (S_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: 434 Temperature: 1.200000 Total energy: -168.821188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.821188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.821188 (E_RNA) where: Base-Base interactions energy: -98.476 where: short stacking energy: -52.900 Base-Backbone interact. energy: -0.114 local terms energy: -70.231329 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -12.637 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: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -164.179247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.179247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.458682 (E_RNA) where: Base-Base interactions energy: -90.443 where: short stacking energy: -49.606 Base-Backbone interact. energy: -0.340 local terms energy: -73.675425 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.279 (S_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: 434 Temperature: 1.300000 Total energy: -169.976229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.976229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.193712 (E_RNA) where: Base-Base interactions energy: -91.106 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.478 local terms energy: -78.609423 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.217 (S_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: 434 Temperature: 1.350000 Total energy: -166.887836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.887836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.121457 (E_RNA) where: Base-Base interactions energy: -90.770 where: short stacking energy: -46.708 Base-Backbone interact. energy: 2.945 local terms energy: -79.296603 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -320.684448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.684448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.684448 (E_RNA) where: Base-Base interactions energy: -221.300 where: short stacking energy: -74.934 Base-Backbone interact. energy: 0.278 local terms energy: -99.662671 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -321.314136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.314136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.511065 (E_RNA) where: Base-Base interactions energy: -229.048 where: short stacking energy: -83.866 Base-Backbone interact. energy: -0.577 local terms energy: -91.886052 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -322.459937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.459937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.478746 (E_RNA) where: Base-Base interactions energy: -231.211 where: short stacking energy: -80.329 Base-Backbone interact. energy: 0.571 local terms energy: -91.838539 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -306.257926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.257926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.264486 (E_RNA) where: Base-Base interactions energy: -224.805 where: short stacking energy: -73.410 Base-Backbone interact. energy: -0.539 local terms energy: -80.920449 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -267.100810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.100810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.100810 (E_RNA) where: Base-Base interactions energy: -181.089 where: short stacking energy: -62.293 Base-Backbone interact. energy: 1.886 local terms energy: -87.897183 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -11.022 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: 435 Temperature: 1.150000 Total energy: -263.155092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.155092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.271825 (E_RNA) where: Base-Base interactions energy: -172.113 where: short stacking energy: -67.915 Base-Backbone interact. energy: -0.241 local terms energy: -90.917364 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.117 (S_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: 435 Temperature: 1.200000 Total energy: -173.918225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.918225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.421906 (E_RNA) where: Base-Base interactions energy: -99.125 where: short stacking energy: -60.058 Base-Backbone interact. energy: -0.772 local terms energy: -74.524137 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -167.675284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.675284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.693255 (E_RNA) where: Base-Base interactions energy: -90.827 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.131 local terms energy: -76.735627 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -167.789053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.789053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.898760 (E_RNA) where: Base-Base interactions energy: -96.438 where: short stacking energy: -52.020 Base-Backbone interact. energy: -0.015 local terms energy: -71.445872 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -12.877 Dist. restrs. and SS energy: 0.110 (S_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: 435 Temperature: 1.350000 Total energy: -160.598007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.598007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.598007 (E_RNA) where: Base-Base interactions energy: -82.846 where: short stacking energy: -45.602 Base-Backbone interact. energy: -0.879 local terms energy: -76.872600 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -14.614 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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -328.336171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.336171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.336171 (E_RNA) where: Base-Base interactions energy: -231.979 where: short stacking energy: -81.207 Base-Backbone interact. energy: -0.272 local terms energy: -96.084786 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -320.330143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.330143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.330143 (E_RNA) where: Base-Base interactions energy: -219.452 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.324 local terms energy: -100.554478 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -326.347888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.347888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.616024 (E_RNA) where: Base-Base interactions energy: -229.693 where: short stacking energy: -80.744 Base-Backbone interact. energy: 2.475 local terms energy: -99.397360 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -308.941402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.941402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.963978 (E_RNA) where: Base-Base interactions energy: -219.349 where: short stacking energy: -72.108 Base-Backbone interact. energy: 0.531 local terms energy: -90.145983 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -257.636625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.636625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.696163 (E_RNA) where: Base-Base interactions energy: -173.199 where: short stacking energy: -71.992 Base-Backbone interact. energy: -0.358 local terms energy: -84.139797 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.060 (S_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: 436 Temperature: 1.150000 Total energy: -266.022748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.022748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.022748 (E_RNA) where: Base-Base interactions energy: -184.277 where: short stacking energy: -65.838 Base-Backbone interact. energy: -0.339 local terms energy: -81.407637 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -173.556742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.556742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.689830 (E_RNA) where: Base-Base interactions energy: -93.770 where: short stacking energy: -38.122 Base-Backbone interact. energy: -0.323 local terms energy: -79.597478 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -155.880356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.880356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.892808 (E_RNA) where: Base-Base interactions energy: -80.536 where: short stacking energy: -42.104 Base-Backbone interact. energy: -0.165 local terms energy: -75.191721 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -166.541429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.566264 (E_RNA) where: Base-Base interactions energy: -82.979 where: short stacking energy: -48.882 Base-Backbone interact. energy: -0.198 local terms energy: -83.389921 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -161.906184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.906184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.906184 (E_RNA) where: Base-Base interactions energy: -90.950 where: short stacking energy: -52.508 Base-Backbone interact. energy: 1.131 local terms energy: -72.087423 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -6.823 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: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -321.182141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.182141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.201719 (E_RNA) where: Base-Base interactions energy: -227.297 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.613 local terms energy: -93.291639 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -323.499142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.499142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.499142 (E_RNA) where: Base-Base interactions energy: -227.361 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.519 local terms energy: -95.618983 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -313.224453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.224453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.237159 (E_RNA) where: Base-Base interactions energy: -218.917 where: short stacking energy: -70.708 Base-Backbone interact. energy: -0.472 local terms energy: -93.848772 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -314.878241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.878241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.934372 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -68.117 Base-Backbone interact. energy: -0.671 local terms energy: -91.398398 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -255.657207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.657207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.796226 (E_RNA) where: Base-Base interactions energy: -167.791 where: short stacking energy: -68.989 Base-Backbone interact. energy: 0.272 local terms energy: -88.278161 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.139 (S_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: 437 Temperature: 1.150000 Total energy: -284.452887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.452887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.452887 (E_RNA) where: Base-Base interactions energy: -204.676 where: short stacking energy: -72.130 Base-Backbone interact. energy: -0.660 local terms energy: -79.116614 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: 2.402 tors. eta vs tors. theta energy: -18.958 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -175.589732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.589732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.632005 (E_RNA) where: Base-Base interactions energy: -103.420 where: short stacking energy: -56.415 Base-Backbone interact. energy: 0.965 local terms energy: -73.177177 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.042 (S_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: 437 Temperature: 1.250000 Total energy: -167.241237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.241237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.300162 (E_RNA) where: Base-Base interactions energy: -88.911 where: short stacking energy: -44.664 Base-Backbone interact. energy: -0.203 local terms energy: -78.185423 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -174.175259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.175259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.234925 (E_RNA) where: Base-Base interactions energy: -92.855 where: short stacking energy: -48.967 Base-Backbone interact. energy: -0.070 local terms energy: -81.310263 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -167.419578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.419578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.598375 (E_RNA) where: Base-Base interactions energy: -96.391 where: short stacking energy: -45.641 Base-Backbone interact. energy: 0.437 local terms energy: -71.644745 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -319.660934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.660934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.758255 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.412 local terms energy: -88.646290 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -317.737970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.737970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.737970 (E_RNA) where: Base-Base interactions energy: -217.204 where: short stacking energy: -81.764 Base-Backbone interact. energy: -0.339 local terms energy: -100.194961 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -20.686 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: 438 Temperature: 1.000000 Total energy: -312.521757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.521757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.521757 (E_RNA) where: Base-Base interactions energy: -215.581 where: short stacking energy: -79.494 Base-Backbone interact. energy: -0.517 local terms energy: -96.423633 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -19.869 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: 438 Temperature: 1.050000 Total energy: -309.863231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.863231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.879110 (E_RNA) where: Base-Base interactions energy: -212.738 where: short stacking energy: -81.132 Base-Backbone interact. energy: -0.516 local terms energy: -96.625367 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -294.227785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.227785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.280649 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -79.618 Base-Backbone interact. energy: -0.450 local terms energy: -91.434952 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. 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: -241.740617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.740617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.814021 (E_RNA) where: Base-Base interactions energy: -156.938 where: short stacking energy: -63.672 Base-Backbone interact. energy: -0.209 local terms energy: -84.666167 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -165.373780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.373780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.404202 (E_RNA) where: Base-Base interactions energy: -93.436 where: short stacking energy: -52.056 Base-Backbone interact. energy: -0.620 local terms energy: -71.347832 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.030 (S_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: 438 Temperature: 1.250000 Total energy: -178.604384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.604384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.604384 (E_RNA) where: Base-Base interactions energy: -98.898 where: short stacking energy: -57.002 Base-Backbone interact. energy: -0.338 local terms energy: -79.367675 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -11.371 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: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -166.217673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.217673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.217673 (E_RNA) where: Base-Base interactions energy: -85.001 where: short stacking energy: -45.042 Base-Backbone interact. energy: -0.123 local terms energy: -81.093882 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -169.746536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.746536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.048034 (E_RNA) where: Base-Base interactions energy: -110.592 where: short stacking energy: -50.578 Base-Backbone interact. energy: -0.079 local terms energy: -59.376327 where: bonds (distance) C4'-P energy: -6.638 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -316.497453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.497453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.532966 (E_RNA) where: Base-Base interactions energy: -216.915 where: short stacking energy: -77.774 Base-Backbone interact. energy: -0.403 local terms energy: -99.214787 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -320.823589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.823589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.836506 (E_RNA) where: Base-Base interactions energy: -220.271 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.755 local terms energy: -99.810563 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.013 (S_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: 439 Temperature: 1.000000 Total energy: -316.060801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.060801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.060801 (E_RNA) where: Base-Base interactions energy: -220.204 where: short stacking energy: -80.179 Base-Backbone interact. energy: -0.855 local terms energy: -95.001496 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -19.703 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: 439 Temperature: 1.050000 Total energy: -314.991956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.991956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.991956 (E_RNA) where: Base-Base interactions energy: -222.354 where: short stacking energy: -85.189 Base-Backbone interact. energy: -0.038 local terms energy: -92.599637 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -19.344 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: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -276.594526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.594526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.689340 (E_RNA) where: Base-Base interactions energy: -187.936 where: short stacking energy: -66.518 Base-Backbone interact. energy: -0.701 local terms energy: -88.051755 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. 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: -254.947281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.947281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.947281 (E_RNA) where: Base-Base interactions energy: -167.197 where: short stacking energy: -60.610 Base-Backbone interact. energy: -1.098 local terms energy: -86.651801 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -16.324 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: 439 Temperature: 1.200000 Total energy: -188.415339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.415339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.415339 (E_RNA) where: Base-Base interactions energy: -96.259 where: short stacking energy: -49.060 Base-Backbone interact. energy: 0.838 local terms energy: -92.993940 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -14.497 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -167.524954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.524954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.527449 (E_RNA) where: Base-Base interactions energy: -96.455 where: short stacking energy: -53.754 Base-Backbone interact. energy: 0.893 local terms energy: -71.965723 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.002 (S_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: 439 Temperature: 1.300000 Total energy: -164.950779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.950779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.987564 (E_RNA) where: Base-Base interactions energy: -87.737 where: short stacking energy: -47.685 Base-Backbone interact. energy: -0.031 local terms energy: -77.219453 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -144.386244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.386244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.469724 (E_RNA) where: Base-Base interactions energy: -68.736 where: short stacking energy: -34.250 Base-Backbone interact. energy: -0.458 local terms energy: -75.276473 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -320.135988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.135988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.162009 (E_RNA) where: Base-Base interactions energy: -227.511 where: short stacking energy: -77.350 Base-Backbone interact. energy: -0.279 local terms energy: -92.371677 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.026 (S_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: 440 Temperature: 0.950000 Total energy: -309.203506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.203506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.215228 (E_RNA) where: Base-Base interactions energy: -218.328 where: short stacking energy: -67.756 Base-Backbone interact. energy: -0.757 local terms energy: -90.130704 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -320.605175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.605175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.615871 (E_RNA) where: Base-Base interactions energy: -225.843 where: short stacking energy: -82.225 Base-Backbone interact. energy: -0.519 local terms energy: -94.253987 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -308.192438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.192438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.214196 (E_RNA) where: Base-Base interactions energy: -215.547 where: short stacking energy: -75.475 Base-Backbone interact. energy: -0.611 local terms energy: -92.055796 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -278.835250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.835250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.942675 (E_RNA) where: Base-Base interactions energy: -189.222 where: short stacking energy: -76.755 Base-Backbone interact. energy: -0.135 local terms energy: -89.585371 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -244.507857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.507857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.678202 (E_RNA) where: Base-Base interactions energy: -155.278 where: short stacking energy: -77.833 Base-Backbone interact. energy: -0.553 local terms energy: -88.846964 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -168.385277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.385277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.543454 (E_RNA) where: Base-Base interactions energy: -84.069 where: short stacking energy: -46.803 Base-Backbone interact. energy: -0.360 local terms energy: -84.114114 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.158 (S_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: 440 Temperature: 1.250000 Total energy: -173.699303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.699303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.969420 (E_RNA) where: Base-Base interactions energy: -89.668 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.842 local terms energy: -83.459178 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -165.433602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.433602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.554634 (E_RNA) where: Base-Base interactions energy: -86.051 where: short stacking energy: -49.935 Base-Backbone interact. energy: 0.002 local terms energy: -79.505307 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.121 (S_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: 440 Temperature: 1.350000 Total energy: -159.072223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.072223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.102463 (E_RNA) where: Base-Base interactions energy: -91.414 where: short stacking energy: -50.334 Base-Backbone interact. energy: -0.110 local terms energy: -67.578105 where: bonds (distance) C4'-P energy: -9.322 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -319.311143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.311143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.381930 (E_RNA) where: Base-Base interactions energy: -224.097 where: short stacking energy: -74.782 Base-Backbone interact. energy: -1.674 local terms energy: -93.611636 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -323.677279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.677279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.715562 (E_RNA) where: Base-Base interactions energy: -228.750 where: short stacking energy: -80.821 Base-Backbone interact. energy: -1.730 local terms energy: -93.235671 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.038 (S_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: 441 Temperature: 1.000000 Total energy: -300.057657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.057657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.148436 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -76.053 Base-Backbone interact. energy: -0.719 local terms energy: -92.869588 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -310.480993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.480993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.515662 (E_RNA) where: Base-Base interactions energy: -223.552 where: short stacking energy: -85.908 Base-Backbone interact. energy: -0.500 local terms energy: -86.463410 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -274.865803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.865803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.899434 (E_RNA) where: Base-Base interactions energy: -180.389 where: short stacking energy: -65.273 Base-Backbone interact. energy: 0.234 local terms energy: -94.745358 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -257.690212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.690212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.691927 (E_RNA) where: Base-Base interactions energy: -165.731 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.487 local terms energy: -91.474029 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -181.806611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.806611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.835021 (E_RNA) where: Base-Base interactions energy: -113.209 where: short stacking energy: -66.977 Base-Backbone interact. energy: 0.032 local terms energy: -68.657746 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -3.320 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.028 (S_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: 441 Temperature: 1.250000 Total energy: -178.666164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.666164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.666164 (E_RNA) where: Base-Base interactions energy: -103.242 where: short stacking energy: -58.888 Base-Backbone interact. energy: 0.294 local terms energy: -75.717911 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -12.476 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -160.509479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.509479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.617961 (E_RNA) where: Base-Base interactions energy: -89.612 where: short stacking energy: -47.006 Base-Backbone interact. energy: 0.755 local terms energy: -71.760566 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.108 (S_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: 441 Temperature: 1.350000 Total energy: -156.407417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.407417 (E_RNA) where: Base-Base interactions energy: -82.317 where: short stacking energy: -47.254 Base-Backbone interact. energy: -0.263 local terms energy: -73.827160 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -7.069 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -331.692826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.692826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.732577 (E_RNA) where: Base-Base interactions energy: -237.756 where: short stacking energy: -85.564 Base-Backbone interact. energy: -0.115 local terms energy: -93.861703 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -326.500454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.500454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.612379 (E_RNA) where: Base-Base interactions energy: -226.037 where: short stacking energy: -81.521 Base-Backbone interact. energy: -0.504 local terms energy: -100.071467 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -302.681046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.681046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.684577 (E_RNA) where: Base-Base interactions energy: -208.439 where: short stacking energy: -73.958 Base-Backbone interact. energy: -0.259 local terms energy: -93.986547 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.004 (S_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: 442 Temperature: 1.050000 Total energy: -277.743833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.743833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.841301 (E_RNA) where: Base-Base interactions energy: -200.431 where: short stacking energy: -62.071 Base-Backbone interact. energy: -2.210 local terms energy: -75.200309 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -275.594541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.594541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.828796 (E_RNA) where: Base-Base interactions energy: -181.487 where: short stacking energy: -67.503 Base-Backbone interact. energy: 0.442 local terms energy: -94.783293 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. 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: -257.375562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.375562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.508257 (E_RNA) where: Base-Base interactions energy: -173.373 where: short stacking energy: -82.220 Base-Backbone interact. energy: 0.065 local terms energy: -84.200626 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.133 (S_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: 442 Temperature: 1.200000 Total energy: -178.951821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.951821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.108255 (E_RNA) where: Base-Base interactions energy: -98.826 where: short stacking energy: -61.652 Base-Backbone interact. energy: -0.161 local terms energy: -80.120592 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -158.522095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.522095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.799528 (E_RNA) where: Base-Base interactions energy: -92.802 where: short stacking energy: -45.729 Base-Backbone interact. energy: 2.037 local terms energy: -68.035394 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.277 (S_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: 442 Temperature: 1.300000 Total energy: -157.737523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.737523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.843534 (E_RNA) where: Base-Base interactions energy: -89.534 where: short stacking energy: -46.495 Base-Backbone interact. energy: -0.271 local terms energy: -68.039159 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.106 (S_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: 442 Temperature: 1.350000 Total energy: -154.559787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.559787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.559787 (E_RNA) where: Base-Base interactions energy: -81.852 where: short stacking energy: -44.539 Base-Backbone interact. energy: -0.195 local terms energy: -72.512176 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -7.323 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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -331.363454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.363454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.444573 (E_RNA) where: Base-Base interactions energy: -236.300 where: short stacking energy: -81.879 Base-Backbone interact. energy: 0.607 local terms energy: -95.751259 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -315.222084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.222084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.252653 (E_RNA) where: Base-Base interactions energy: -214.281 where: short stacking energy: -97.727 Base-Backbone interact. energy: -0.450 local terms energy: -100.521296 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -305.526573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.526573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.585280 (E_RNA) where: Base-Base interactions energy: -211.475 where: short stacking energy: -80.829 Base-Backbone interact. energy: -0.540 local terms energy: -93.570547 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -300.319056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.319056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.319056 (E_RNA) where: Base-Base interactions energy: -213.377 where: short stacking energy: -68.762 Base-Backbone interact. energy: 0.143 local terms energy: -87.084788 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -16.932 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -283.593333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.593333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.614801 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.247 local terms energy: -88.021152 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. 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: -270.762638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.762638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.103516 (E_RNA) where: Base-Base interactions energy: -180.972 where: short stacking energy: -77.214 Base-Backbone interact. energy: -1.000 local terms energy: -89.131724 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -171.417620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.417620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.417620 (E_RNA) where: Base-Base interactions energy: -92.242 where: short stacking energy: -52.991 Base-Backbone interact. energy: 1.961 local terms energy: -81.136517 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -16.472 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: 443 Temperature: 1.250000 Total energy: -163.649776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.649776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.925174 (E_RNA) where: Base-Base interactions energy: -99.459 where: short stacking energy: -47.926 Base-Backbone interact. energy: -0.373 local terms energy: -64.092995 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -153.102160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.102160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.123104 (E_RNA) where: Base-Base interactions energy: -79.685 where: short stacking energy: -39.259 Base-Backbone interact. energy: -0.471 local terms energy: -72.967245 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.021 (S_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: 443 Temperature: 1.350000 Total energy: -156.345536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.345536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.459830 (E_RNA) where: Base-Base interactions energy: -82.299 where: short stacking energy: -38.841 Base-Backbone interact. energy: -0.402 local terms energy: -73.758661 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -312.166652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.166652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.184920 (E_RNA) where: Base-Base interactions energy: -220.376 where: short stacking energy: -94.352 Base-Backbone interact. energy: -0.513 local terms energy: -91.295706 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -331.625300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.625300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.770851 (E_RNA) where: Base-Base interactions energy: -224.598 where: short stacking energy: -81.772 Base-Backbone interact. energy: -0.784 local terms energy: -106.388181 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -312.236155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.236155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.236155 (E_RNA) where: Base-Base interactions energy: -219.976 where: short stacking energy: -76.422 Base-Backbone interact. energy: -0.011 local terms energy: -92.249094 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -15.907 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: 444 Temperature: 1.050000 Total energy: -309.930826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.930826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.080766 (E_RNA) where: Base-Base interactions energy: -219.579 where: short stacking energy: -84.298 Base-Backbone interact. energy: -0.778 local terms energy: -89.723863 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. 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: -278.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.226242 (E_RNA) where: Base-Base interactions energy: -186.141 where: short stacking energy: -74.993 Base-Backbone interact. energy: -0.286 local terms energy: -91.799656 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -265.202618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.202618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.307633 (E_RNA) where: Base-Base interactions energy: -182.897 where: short stacking energy: -68.210 Base-Backbone interact. energy: -0.431 local terms energy: -81.979500 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -160.250283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.250283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.456913 (E_RNA) where: Base-Base interactions energy: -87.902 where: short stacking energy: -52.100 Base-Backbone interact. energy: -0.173 local terms energy: -72.381922 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -170.271467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.271467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.321035 (E_RNA) where: Base-Base interactions energy: -95.652 where: short stacking energy: -55.157 Base-Backbone interact. energy: -0.176 local terms energy: -74.492681 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -158.711865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.711865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.711865 (E_RNA) where: Base-Base interactions energy: -97.210 where: short stacking energy: -56.386 Base-Backbone interact. energy: 0.914 local terms energy: -62.415651 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -6.261 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: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -166.374940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.374940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.539678 (E_RNA) where: Base-Base interactions energy: -92.670 where: short stacking energy: -39.473 Base-Backbone interact. energy: -0.488 local terms energy: -73.382004 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -323.765453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.765453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.830766 (E_RNA) where: Base-Base interactions energy: -231.059 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.730 local terms energy: -92.041781 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -318.998681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.998681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.078654 (E_RNA) where: Base-Base interactions energy: -224.676 where: short stacking energy: -78.124 Base-Backbone interact. energy: -1.469 local terms energy: -92.934182 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -307.475721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.475721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.489023 (E_RNA) where: Base-Base interactions energy: -217.568 where: short stacking energy: -77.477 Base-Backbone interact. energy: -0.005 local terms energy: -89.916370 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 0.013 (S_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: 445 Temperature: 1.050000 Total energy: -318.578545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.578545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.584120 (E_RNA) where: Base-Base interactions energy: -228.089 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.654 local terms energy: -89.841293 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -265.171375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.171375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.171375 (E_RNA) where: Base-Base interactions energy: -175.458 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.293 local terms energy: -89.420494 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -17.444 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -263.010519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.010519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.010519 (E_RNA) where: Base-Base interactions energy: -170.435 where: short stacking energy: -59.651 Base-Backbone interact. energy: -0.393 local terms energy: -92.182560 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -14.908 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: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -190.931448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.931448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.077424 (E_RNA) where: Base-Base interactions energy: -120.031 where: short stacking energy: -47.619 Base-Backbone interact. energy: -0.104 local terms energy: -70.942041 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -172.355365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.355365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.510775 (E_RNA) where: Base-Base interactions energy: -91.919 where: short stacking energy: -40.346 Base-Backbone interact. energy: -0.385 local terms energy: -80.207158 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -158.171450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.171450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.356201 (E_RNA) where: Base-Base interactions energy: -85.912 where: short stacking energy: -45.647 Base-Backbone interact. energy: -0.215 local terms energy: -72.229229 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.185 (S_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: 445 Temperature: 1.350000 Total energy: -151.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.326239 (E_RNA) where: Base-Base interactions energy: -86.289 where: short stacking energy: -24.905 Base-Backbone interact. energy: 0.632 local terms energy: -65.669485 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -0.661 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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -320.064953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.064953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.064953 (E_RNA) where: Base-Base interactions energy: -227.919 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.520 local terms energy: -91.625218 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -320.997288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.997288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.997288 (E_RNA) where: Base-Base interactions energy: -221.758 where: short stacking energy: -86.017 Base-Backbone interact. energy: 0.199 local terms energy: -99.438337 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -26.669 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -314.789214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.789214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.789214 (E_RNA) where: Base-Base interactions energy: -222.989 where: short stacking energy: -83.852 Base-Backbone interact. energy: -1.403 local terms energy: -90.397316 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -18.763 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -302.399672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.399672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.399672 (E_RNA) where: Base-Base interactions energy: -213.690 where: short stacking energy: -68.011 Base-Backbone interact. energy: 0.675 local terms energy: -89.384597 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -14.421 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: 446 Temperature: 1.100000 Total energy: -267.645421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.645421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.645421 (E_RNA) where: Base-Base interactions energy: -179.199 where: short stacking energy: -73.011 Base-Backbone interact. energy: 1.468 local terms energy: -89.914107 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -14.478 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -260.000117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.000117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.000474 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -69.370 Base-Backbone interact. energy: -0.871 local terms energy: -81.748647 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -191.891452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.891452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.049548 (E_RNA) where: Base-Base interactions energy: -118.701 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.213 local terms energy: -73.136130 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.158 (S_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: 446 Temperature: 1.250000 Total energy: -166.276609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.276609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.298247 (E_RNA) where: Base-Base interactions energy: -83.698 where: short stacking energy: -41.123 Base-Backbone interact. energy: 0.188 local terms energy: -82.788718 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -169.362831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.362831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.691148 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -59.688 Base-Backbone interact. energy: -0.108 local terms energy: -69.569499 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.328 (S_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: 446 Temperature: 1.350000 Total energy: -147.149639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.149639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.170614 (E_RNA) where: Base-Base interactions energy: -84.245 where: short stacking energy: -43.515 Base-Backbone interact. energy: -0.238 local terms energy: -62.687420 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -327.688389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.688389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.700649 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -95.516 Base-Backbone interact. energy: -0.138 local terms energy: -93.808953 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -319.445466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.445466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.445466 (E_RNA) where: Base-Base interactions energy: -223.643 where: short stacking energy: -86.369 Base-Backbone interact. energy: -0.514 local terms energy: -95.288135 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -20.653 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: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -316.007682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.007682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.013534 (E_RNA) where: Base-Base interactions energy: -214.334 where: short stacking energy: -82.137 Base-Backbone interact. energy: -0.609 local terms energy: -101.070413 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -302.803861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.803861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.821443 (E_RNA) where: Base-Base interactions energy: -213.092 where: short stacking energy: -68.787 Base-Backbone interact. energy: 0.024 local terms energy: -89.753490 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: -270.186148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.186148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.307395 (E_RNA) where: Base-Base interactions energy: -181.585 where: short stacking energy: -68.803 Base-Backbone interact. energy: -0.229 local terms energy: -88.493396 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.121 (S_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: 447 Temperature: 1.150000 Total energy: -279.024438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.024438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.024438 (E_RNA) where: Base-Base interactions energy: -195.349 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.361 local terms energy: -83.314495 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -200.858391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.858391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.901776 (E_RNA) where: Base-Base interactions energy: -123.132 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.426 local terms energy: -77.343528 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -176.421996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.421996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.451379 (E_RNA) where: Base-Base interactions energy: -95.700 where: short stacking energy: -54.427 Base-Backbone interact. energy: -0.119 local terms energy: -80.632739 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.029 (S_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: 447 Temperature: 1.300000 Total energy: -176.484666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.484666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.573289 (E_RNA) where: Base-Base interactions energy: -101.374 where: short stacking energy: -55.278 Base-Backbone interact. energy: -0.967 local terms energy: -74.231960 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.089 (S_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: 447 Temperature: 1.350000 Total energy: -152.725501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.725501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.846981 (E_RNA) where: Base-Base interactions energy: -80.464 where: short stacking energy: -44.453 Base-Backbone interact. energy: -0.932 local terms energy: -71.451734 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -327.926794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.926794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.993199 (E_RNA) where: Base-Base interactions energy: -225.460 where: short stacking energy: -80.802 Base-Backbone interact. energy: -0.582 local terms energy: -101.952040 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -323.992077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.992077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.992077 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -96.806 Base-Backbone interact. energy: -0.498 local terms energy: -94.185182 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -27.787 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -313.982984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.982984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.129002 (E_RNA) where: Base-Base interactions energy: -221.405 where: short stacking energy: -74.633 Base-Backbone interact. energy: 1.213 local terms energy: -93.936898 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -295.327868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.327868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.447105 (E_RNA) where: Base-Base interactions energy: -201.209 where: short stacking energy: -68.627 Base-Backbone interact. energy: -0.866 local terms energy: -93.372429 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -271.747642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.747642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.839845 (E_RNA) where: Base-Base interactions energy: -186.392 where: short stacking energy: -56.155 Base-Backbone interact. energy: 0.925 local terms energy: -86.373102 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -259.327495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.327495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.401049 (E_RNA) where: Base-Base interactions energy: -160.335 where: short stacking energy: -71.897 Base-Backbone interact. energy: -0.059 local terms energy: -99.007059 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.074 (S_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: 448 Temperature: 1.200000 Total energy: -181.071682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.071682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.077365 (E_RNA) where: Base-Base interactions energy: -111.671 where: short stacking energy: -50.692 Base-Backbone interact. energy: 0.067 local terms energy: -69.472917 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -163.788845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.788845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.788845 (E_RNA) where: Base-Base interactions energy: -89.293 where: short stacking energy: -46.599 Base-Backbone interact. energy: 0.911 local terms energy: -75.407104 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -153.090026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.090026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.209559 (E_RNA) where: Base-Base interactions energy: -80.343 where: short stacking energy: -41.951 Base-Backbone interact. energy: 0.036 local terms energy: -72.901900 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.120 (S_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: 448 Temperature: 1.350000 Total energy: -159.542606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.542606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.655753 (E_RNA) where: Base-Base interactions energy: -92.761 where: short stacking energy: -28.169 Base-Backbone interact. energy: -1.157 local terms energy: -65.737878 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -329.682222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.682222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.763691 (E_RNA) where: Base-Base interactions energy: -230.162 where: short stacking energy: -81.959 Base-Backbone interact. energy: -0.254 local terms energy: -99.348177 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -319.925476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.925476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.990417 (E_RNA) where: Base-Base interactions energy: -223.261 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.699 local terms energy: -96.030497 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -324.144812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.144812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.144812 (E_RNA) where: Base-Base interactions energy: -231.474 where: short stacking energy: -88.843 Base-Backbone interact. energy: -0.394 local terms energy: -92.276577 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -23.536 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: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -281.546649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.546649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.546649 (E_RNA) where: Base-Base interactions energy: -193.488 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.763 local terms energy: -87.296233 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -10.891 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -296.004849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.004849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.239011 (E_RNA) where: Base-Base interactions energy: -207.715 where: short stacking energy: -64.046 Base-Backbone interact. energy: 1.054 local terms energy: -89.578336 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -245.658924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.658924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.742955 (E_RNA) where: Base-Base interactions energy: -162.236 where: short stacking energy: -71.221 Base-Backbone interact. energy: -0.404 local terms energy: -83.102964 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.084 (S_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: 449 Temperature: 1.200000 Total energy: -167.130430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.130430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.276579 (E_RNA) where: Base-Base interactions energy: -89.102 where: short stacking energy: -50.357 Base-Backbone interact. energy: 1.583 local terms energy: -79.757189 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.146 (S_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: 449 Temperature: 1.250000 Total energy: -165.848136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.848136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.087272 (E_RNA) where: Base-Base interactions energy: -92.991 where: short stacking energy: -53.678 Base-Backbone interact. energy: -0.638 local terms energy: -72.458166 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -143.512906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.512906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.585274 (E_RNA) where: Base-Base interactions energy: -89.697 where: short stacking energy: -55.334 Base-Backbone interact. energy: 1.774 local terms energy: -55.662395 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.072 (S_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: 449 Temperature: 1.350000 Total energy: -168.483152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.483152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.185558 (E_RNA) where: Base-Base interactions energy: -97.343 where: short stacking energy: -47.479 Base-Backbone interact. energy: -0.235 local terms energy: -71.608265 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -327.737156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.737156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.737156 (E_RNA) where: Base-Base interactions energy: -233.091 where: short stacking energy: -87.762 Base-Backbone interact. energy: -1.337 local terms energy: -93.309423 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -20.611 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -317.617127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.617127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.642122 (E_RNA) where: Base-Base interactions energy: -221.055 where: short stacking energy: -88.340 Base-Backbone interact. energy: -0.129 local terms energy: -96.457884 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -304.087605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.087605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.123066 (E_RNA) where: Base-Base interactions energy: -212.342 where: short stacking energy: -79.315 Base-Backbone interact. energy: -0.589 local terms energy: -91.191488 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -275.494206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.494206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.566306 (E_RNA) where: Base-Base interactions energy: -190.334 where: short stacking energy: -57.023 Base-Backbone interact. energy: -0.433 local terms energy: -84.799645 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -302.056581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.056581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.056581 (E_RNA) where: Base-Base interactions energy: -213.412 where: short stacking energy: -65.150 Base-Backbone interact. energy: -0.075 local terms energy: -88.569175 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -14.386 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: 450 Temperature: 1.150000 Total energy: -258.998584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.998584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.998584 (E_RNA) where: Base-Base interactions energy: -169.641 where: short stacking energy: -77.878 Base-Backbone interact. energy: -0.410 local terms energy: -88.947479 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -19.849 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: 450 Temperature: 1.200000 Total energy: -164.050390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.050390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.157447 (E_RNA) where: Base-Base interactions energy: -92.278 where: short stacking energy: -52.288 Base-Backbone interact. energy: 0.046 local terms energy: -71.925772 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.107 (S_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: 450 Temperature: 1.250000 Total energy: -168.720738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.720738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.156996 (E_RNA) where: Base-Base interactions energy: -91.492 where: short stacking energy: -41.930 Base-Backbone interact. energy: 1.224 local terms energy: -78.889256 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.436 (S_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: 450 Temperature: 1.300000 Total energy: -152.496341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.496341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.647126 (E_RNA) where: Base-Base interactions energy: -78.014 where: short stacking energy: -49.093 Base-Backbone interact. energy: 1.310 local terms energy: -76.943319 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -152.975843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.975843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.020205 (E_RNA) where: Base-Base interactions energy: -76.918 where: short stacking energy: -43.653 Base-Backbone interact. energy: -0.154 local terms energy: -75.948683 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -326.878656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.878656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.992346 (E_RNA) where: Base-Base interactions energy: -237.044 where: short stacking energy: -78.611 Base-Backbone interact. energy: 0.084 local terms energy: -90.032450 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -330.114377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.114377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.193439 (E_RNA) where: Base-Base interactions energy: -227.455 where: short stacking energy: -91.713 Base-Backbone interact. energy: -0.291 local terms energy: -102.447000 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -313.787546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.787546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.797491 (E_RNA) where: Base-Base interactions energy: -218.505 where: short stacking energy: -81.863 Base-Backbone interact. energy: 0.023 local terms energy: -95.315320 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -299.354879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.354879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.354879 (E_RNA) where: Base-Base interactions energy: -217.524 where: short stacking energy: -69.369 Base-Backbone interact. energy: 0.687 local terms energy: -82.517214 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -13.347 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -305.384979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.384979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.459033 (E_RNA) where: Base-Base interactions energy: -211.877 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.530 local terms energy: -93.051694 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -258.537581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.537581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.575683 (E_RNA) where: Base-Base interactions energy: -164.027 where: short stacking energy: -70.553 Base-Backbone interact. energy: -0.197 local terms energy: -94.351379 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -176.269780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.269780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.309946 (E_RNA) where: Base-Base interactions energy: -89.725 where: short stacking energy: -41.676 Base-Backbone interact. energy: 2.012 local terms energy: -88.597027 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -156.854234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.854234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.025965 (E_RNA) where: Base-Base interactions energy: -92.535 where: short stacking energy: -42.043 Base-Backbone interact. energy: 0.059 local terms energy: -64.549863 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.172 (S_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: 451 Temperature: 1.300000 Total energy: -169.178967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.178967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.956181 (E_RNA) where: Base-Base interactions energy: -98.682 where: short stacking energy: -37.716 Base-Backbone interact. energy: -0.274 local terms energy: -71.000934 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -2.676 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -159.709289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.709289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.903432 (E_RNA) where: Base-Base interactions energy: -87.947 where: short stacking energy: -45.821 Base-Backbone interact. energy: 3.331 local terms energy: -75.288104 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -330.420066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.420066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.440478 (E_RNA) where: Base-Base interactions energy: -234.080 where: short stacking energy: -94.248 Base-Backbone interact. energy: 0.453 local terms energy: -96.812985 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -324.477046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.477046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.486288 (E_RNA) where: Base-Base interactions energy: -233.686 where: short stacking energy: -79.533 Base-Backbone interact. energy: -2.230 local terms energy: -88.570114 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -313.143859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.143859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.188557 (E_RNA) where: Base-Base interactions energy: -216.694 where: short stacking energy: -74.283 Base-Backbone interact. energy: -0.441 local terms energy: -96.053522 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -300.750030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.750030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.583032 (E_RNA) where: Base-Base interactions energy: -218.477 where: short stacking energy: -68.656 Base-Backbone interact. energy: 0.653 local terms energy: -83.759473 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -260.972009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.972009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.990635 (E_RNA) where: Base-Base interactions energy: -165.936 where: short stacking energy: -76.623 Base-Backbone interact. energy: -2.147 local terms energy: -92.906823 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -286.713741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.713741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.967313 (E_RNA) where: Base-Base interactions energy: -193.215 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.518 local terms energy: -93.234532 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.254 (S_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: 452 Temperature: 1.200000 Total energy: -160.794508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.794508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.915906 (E_RNA) where: Base-Base interactions energy: -79.254 where: short stacking energy: -43.929 Base-Backbone interact. energy: -0.660 local terms energy: -81.001177 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.121 (S_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: 452 Temperature: 1.250000 Total energy: -166.818879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.818879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.001334 (E_RNA) where: Base-Base interactions energy: -93.978 where: short stacking energy: -54.962 Base-Backbone interact. energy: -0.068 local terms energy: -72.955859 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -141.274277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.274277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.402335 (E_RNA) where: Base-Base interactions energy: -76.417 where: short stacking energy: -44.832 Base-Backbone interact. energy: -0.443 local terms energy: -64.542233 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 0.128 (S_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: 452 Temperature: 1.350000 Total energy: -144.143777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.143777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.481548 (E_RNA) where: Base-Base interactions energy: -71.778 where: short stacking energy: -37.627 Base-Backbone interact. energy: -0.839 local terms energy: -71.863935 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -9.843 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -327.293546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.293546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.315112 (E_RNA) where: Base-Base interactions energy: -228.954 where: short stacking energy: -96.894 Base-Backbone interact. energy: -0.390 local terms energy: -97.971295 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -330.634139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.634139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.653365 (E_RNA) where: Base-Base interactions energy: -231.585 where: short stacking energy: -85.933 Base-Backbone interact. energy: 0.219 local terms energy: -99.287547 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -313.224425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.224425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.256219 (E_RNA) where: Base-Base interactions energy: -232.686 where: short stacking energy: -78.371 Base-Backbone interact. energy: 1.479 local terms energy: -82.049712 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -288.409658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.409658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.545651 (E_RNA) where: Base-Base interactions energy: -205.040 where: short stacking energy: -69.356 Base-Backbone interact. energy: 1.813 local terms energy: -85.319000 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -261.609968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.609968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.620672 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -76.363 Base-Backbone interact. energy: -0.849 local terms energy: -93.218465 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -287.259624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.259624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.331408 (E_RNA) where: Base-Base interactions energy: -207.731 where: short stacking energy: -73.482 Base-Backbone interact. energy: -0.407 local terms energy: -79.193074 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.072 (S_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: 453 Temperature: 1.200000 Total energy: -160.167839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.167839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.318033 (E_RNA) where: Base-Base interactions energy: -86.443 where: short stacking energy: -52.548 Base-Backbone interact. energy: -0.146 local terms energy: -73.728858 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -162.840525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.840525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.840525 (E_RNA) where: Base-Base interactions energy: -87.524 where: short stacking energy: -43.382 Base-Backbone interact. energy: 0.699 local terms energy: -76.015971 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -8.706 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -161.396448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.396448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.443317 (E_RNA) where: Base-Base interactions energy: -82.894 where: short stacking energy: -50.012 Base-Backbone interact. energy: -0.264 local terms energy: -78.285581 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.047 (S_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: 453 Temperature: 1.350000 Total energy: -154.612601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.612601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.672573 (E_RNA) where: Base-Base interactions energy: -82.546 where: short stacking energy: -45.440 Base-Backbone interact. energy: -0.003 local terms energy: -72.123180 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -336.934876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.934876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987973 (E_RNA) where: Base-Base interactions energy: -234.840 where: short stacking energy: -84.917 Base-Backbone interact. energy: -1.082 local terms energy: -101.066412 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -324.473936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.473936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.508139 (E_RNA) where: Base-Base interactions energy: -221.736 where: short stacking energy: -94.074 Base-Backbone interact. energy: 0.271 local terms energy: -103.042942 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.034 (S_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: 454 Temperature: 1.000000 Total energy: -302.161821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.161821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.378483 (E_RNA) where: Base-Base interactions energy: -212.585 where: short stacking energy: -69.141 Base-Backbone interact. energy: 0.381 local terms energy: -90.174317 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -306.364464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.364464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.485193 (E_RNA) where: Base-Base interactions energy: -208.556 where: short stacking energy: -79.332 Base-Backbone interact. energy: 0.398 local terms energy: -98.327123 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -306.541960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.541960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.541960 (E_RNA) where: Base-Base interactions energy: -219.465 where: short stacking energy: -85.066 Base-Backbone interact. energy: -0.627 local terms energy: -86.450816 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -19.409 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: 454 Temperature: 1.150000 Total energy: -268.485105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.485105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.637947 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -74.751 Base-Backbone interact. energy: -0.317 local terms energy: -100.839986 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -181.873816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.873816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.920944 (E_RNA) where: Base-Base interactions energy: -90.533 where: short stacking energy: -48.811 Base-Backbone interact. energy: -0.202 local terms energy: -91.186174 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 0.047 (S_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: 454 Temperature: 1.250000 Total energy: -163.215752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.215752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.245562 (E_RNA) where: Base-Base interactions energy: -100.809 where: short stacking energy: -48.854 Base-Backbone interact. energy: -0.568 local terms energy: -61.868101 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.030 (S_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: 454 Temperature: 1.300000 Total energy: -166.614687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.614687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.618362 (E_RNA) where: Base-Base interactions energy: -92.734 where: short stacking energy: -50.368 Base-Backbone interact. energy: -1.172 local terms energy: -72.712302 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.004 (S_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: 454 Temperature: 1.350000 Total energy: -150.209532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.209532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.248266 (E_RNA) where: Base-Base interactions energy: -81.825 where: short stacking energy: -40.707 Base-Backbone interact. energy: -0.028 local terms energy: -68.395703 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -325.005417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.005417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.270859 (E_RNA) where: Base-Base interactions energy: -227.942 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.970 local terms energy: -96.358585 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -316.142856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.142856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.182530 (E_RNA) where: Base-Base interactions energy: -219.093 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.607 local terms energy: -96.482209 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.040 (S_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: 455 Temperature: 1.000000 Total energy: -300.721420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.721420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.728801 (E_RNA) where: Base-Base interactions energy: -204.223 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.138 local terms energy: -96.367745 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -314.629979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.629979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.649139 (E_RNA) where: Base-Base interactions energy: -223.255 where: short stacking energy: -83.779 Base-Backbone interact. energy: -0.717 local terms energy: -90.676894 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -311.200553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.200553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.200553 (E_RNA) where: Base-Base interactions energy: -221.069 where: short stacking energy: -84.249 Base-Backbone interact. energy: -1.673 local terms energy: -88.458577 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -17.786 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: 455 Temperature: 1.150000 Total energy: -267.236438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.236438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.463696 (E_RNA) where: Base-Base interactions energy: -174.275 where: short stacking energy: -75.829 Base-Backbone interact. energy: -0.032 local terms energy: -93.157468 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -184.949014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.949014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.014144 (E_RNA) where: Base-Base interactions energy: -93.505 where: short stacking energy: -54.067 Base-Backbone interact. energy: -0.194 local terms energy: -91.314930 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.065 (S_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: 455 Temperature: 1.250000 Total energy: -174.757548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.757548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.764650 (E_RNA) where: Base-Base interactions energy: -106.873 where: short stacking energy: -43.119 Base-Backbone interact. energy: -1.265 local terms energy: -66.627024 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -144.991120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.991120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.180381 (E_RNA) where: Base-Base interactions energy: -83.693 where: short stacking energy: -45.246 Base-Backbone interact. energy: -0.345 local terms energy: -61.142523 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -2.497 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 0.189 (S_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: 455 Temperature: 1.350000 Total energy: -149.627102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.627102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.723175 (E_RNA) where: Base-Base interactions energy: -80.270 where: short stacking energy: -33.752 Base-Backbone interact. energy: 2.062 local terms energy: -71.515058 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -329.092911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.092911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.189137 (E_RNA) where: Base-Base interactions energy: -234.952 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.782 local terms energy: -93.455061 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -305.640965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.640965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.794309 (E_RNA) where: Base-Base interactions energy: -208.008 where: short stacking energy: -95.250 Base-Backbone interact. energy: -0.768 local terms energy: -97.018404 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -295.114515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.114515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.274271 (E_RNA) where: Base-Base interactions energy: -211.931 where: short stacking energy: -72.062 Base-Backbone interact. energy: -0.406 local terms energy: -82.937797 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.160 (S_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: 456 Temperature: 1.050000 Total energy: -286.350450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.350450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.404334 (E_RNA) where: Base-Base interactions energy: -201.116 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.987 local terms energy: -84.301403 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -302.635328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.635328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.716390 (E_RNA) where: Base-Base interactions energy: -211.553 where: short stacking energy: -81.205 Base-Backbone interact. energy: -0.666 local terms energy: -90.496968 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. 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: -270.445046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.445046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.891970 (E_RNA) where: Base-Base interactions energy: -181.027 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.119 local terms energy: -89.745804 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.447 (S_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: 456 Temperature: 1.200000 Total energy: -186.259122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.259122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.259122 (E_RNA) where: Base-Base interactions energy: -100.439 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.425 local terms energy: -85.395742 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -14.651 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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -170.290692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.290692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.665360 (E_RNA) where: Base-Base interactions energy: -93.935 where: short stacking energy: -53.840 Base-Backbone interact. energy: -0.087 local terms energy: -76.643459 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -143.335750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.335750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.641805 (E_RNA) where: Base-Base interactions energy: -73.492 where: short stacking energy: -32.690 Base-Backbone interact. energy: 1.033 local terms energy: -71.182605 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -129.550281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.550281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.581188 (E_RNA) where: Base-Base interactions energy: -70.871 where: short stacking energy: -30.735 Base-Backbone interact. energy: -1.423 local terms energy: -57.287150 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: 4.868 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -328.225652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.225652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.255556 (E_RNA) where: Base-Base interactions energy: -234.862 where: short stacking energy: -80.243 Base-Backbone interact. energy: -1.660 local terms energy: -91.733790 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.030 (S_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: 457 Temperature: 0.950000 Total energy: -311.327538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.327538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.372893 (E_RNA) where: Base-Base interactions energy: -221.546 where: short stacking energy: -78.313 Base-Backbone interact. energy: -0.430 local terms energy: -89.397154 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -296.609585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.609585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.698599 (E_RNA) where: Base-Base interactions energy: -192.952 where: short stacking energy: -87.237 Base-Backbone interact. energy: -0.242 local terms energy: -103.504219 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -285.191994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.191994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.425495 (E_RNA) where: Base-Base interactions energy: -199.981 where: short stacking energy: -72.187 Base-Backbone interact. energy: 1.224 local terms energy: -86.668116 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -278.490286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.490286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.490286 (E_RNA) where: Base-Base interactions energy: -191.635 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.117 local terms energy: -86.737964 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -17.559 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: 457 Temperature: 1.150000 Total energy: -268.564272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.564272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.706298 (E_RNA) where: Base-Base interactions energy: -186.661 where: short stacking energy: -66.360 Base-Backbone interact. energy: -0.231 local terms energy: -81.814419 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -223.594897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.594897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.608060 (E_RNA) where: Base-Base interactions energy: -142.840 where: short stacking energy: -62.345 Base-Backbone interact. energy: -0.417 local terms energy: -80.351639 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.013 (S_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: -160.459391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.459391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.459391 (E_RNA) where: Base-Base interactions energy: -81.546 where: short stacking energy: -42.833 Base-Backbone interact. energy: -0.119 local terms energy: -78.794135 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -7.336 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: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -155.130815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.130815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.237378 (E_RNA) where: Base-Base interactions energy: -87.156 where: short stacking energy: -41.454 Base-Backbone interact. energy: -0.692 local terms energy: -67.389473 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -102.762800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.762800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.765367 (E_RNA) where: Base-Base interactions energy: -54.031 where: short stacking energy: -33.771 Base-Backbone interact. energy: -0.105 local terms energy: -50.629657 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 2.003 (S_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: 458 Temperature: 0.900000 Total energy: -321.512610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.512610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.512610 (E_RNA) where: Base-Base interactions energy: -221.881 where: short stacking energy: -81.551 Base-Backbone interact. energy: -0.948 local terms energy: -98.683199 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -18.941 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: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -320.390026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.390026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.402727 (E_RNA) where: Base-Base interactions energy: -220.118 where: short stacking energy: -80.928 Base-Backbone interact. energy: -0.667 local terms energy: -99.617352 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -289.492574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.492574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.497525 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -81.700 Base-Backbone interact. energy: 0.353 local terms energy: -88.074272 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. 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: -286.214239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.214239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.214239 (E_RNA) where: Base-Base interactions energy: -209.415 where: short stacking energy: -65.638 Base-Backbone interact. energy: 2.048 local terms energy: -78.847038 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -12.868 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -274.257229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.257229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.257229 (E_RNA) where: Base-Base interactions energy: -172.669 where: short stacking energy: -60.476 Base-Backbone interact. energy: 0.521 local terms energy: -102.108985 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -20.533 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: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -275.600101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.600101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.709788 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -64.554 Base-Backbone interact. energy: -0.393 local terms energy: -98.258816 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -265.208353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.208353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.238338 (E_RNA) where: Base-Base interactions energy: -172.210 where: short stacking energy: -68.013 Base-Backbone interact. energy: -0.225 local terms energy: -92.803987 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.030 (S_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: 458 Temperature: 1.250000 Total energy: -145.261795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.261795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.261795 (E_RNA) where: Base-Base interactions energy: -91.979 where: short stacking energy: -58.413 Base-Backbone interact. energy: -0.239 local terms energy: -53.043446 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -5.218 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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -153.731960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.731960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.000502 (E_RNA) where: Base-Base interactions energy: -81.492 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.568 local terms energy: -71.939746 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -124.403158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.403158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.236072 (E_RNA) where: Base-Base interactions energy: -69.275 where: short stacking energy: -30.987 Base-Backbone interact. energy: 4.043 local terms energy: -63.004148 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: 5.382 Dist. restrs. and SS energy: 3.833 (S_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: 459 Temperature: 0.900000 Total energy: -321.332955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.332955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.332955 (E_RNA) where: Base-Base interactions energy: -228.019 where: short stacking energy: -82.586 Base-Backbone interact. energy: -1.013 local terms energy: -92.300964 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -285.883843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.883843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.192532 (E_RNA) where: Base-Base interactions energy: -184.924 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.494 local terms energy: -100.775298 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.309 (S_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: 459 Temperature: 1.000000 Total energy: -313.676992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.676992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.833674 (E_RNA) where: Base-Base interactions energy: -230.346 where: short stacking energy: -81.104 Base-Backbone interact. energy: -1.502 local terms energy: -81.985796 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.157 (S_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: 459 Temperature: 1.050000 Total energy: -286.629398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.629398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.802936 (E_RNA) where: Base-Base interactions energy: -191.396 where: short stacking energy: -71.157 Base-Backbone interact. energy: -0.363 local terms energy: -95.044159 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -306.424227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.424227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.428238 (E_RNA) where: Base-Base interactions energy: -222.064 where: short stacking energy: -68.488 Base-Backbone interact. energy: 0.528 local terms energy: -84.892389 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. 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: -272.649580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.649580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.758312 (E_RNA) where: Base-Base interactions energy: -180.164 where: short stacking energy: -73.540 Base-Backbone interact. energy: -0.894 local terms energy: -91.700050 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -283.798789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.798789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.798789 (E_RNA) where: Base-Base interactions energy: -200.494 where: short stacking energy: -72.496 Base-Backbone interact. energy: -1.238 local terms energy: -82.066488 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -16.125 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -169.761894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.761894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.846835 (E_RNA) where: Base-Base interactions energy: -98.935 where: short stacking energy: -44.627 Base-Backbone interact. energy: -0.100 local terms energy: -70.811296 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -160.668771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.668771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.668771 (E_RNA) where: Base-Base interactions energy: -90.397 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.355 local terms energy: -69.916737 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -2.879 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -144.281589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.281589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.281589 (E_RNA) where: Base-Base interactions energy: -77.758 where: short stacking energy: -31.226 Base-Backbone interact. energy: -0.844 local terms energy: -65.679097 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -329.554248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.554248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.554248 (E_RNA) where: Base-Base interactions energy: -246.901 where: short stacking energy: -74.325 Base-Backbone interact. energy: 0.523 local terms energy: -83.176595 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -301.257248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.257248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.317942 (E_RNA) where: Base-Base interactions energy: -200.504 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.946 local terms energy: -99.867996 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.061 (S_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: 460 Temperature: 1.000000 Total energy: -304.739287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.739287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.739287 (E_RNA) where: Base-Base interactions energy: -219.496 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.622 local terms energy: -84.620840 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -14.271 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: 460 Temperature: 1.050000 Total energy: -285.075304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.075304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.640589 (E_RNA) where: Base-Base interactions energy: -194.265 where: short stacking energy: -75.016 Base-Backbone interact. energy: -0.483 local terms energy: -90.892862 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -308.798648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.798648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.800108 (E_RNA) where: Base-Base interactions energy: -216.176 where: short stacking energy: -71.276 Base-Backbone interact. energy: -0.418 local terms energy: -92.205796 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -268.513701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.513701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.586228 (E_RNA) where: Base-Base interactions energy: -181.843 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.691 local terms energy: -86.052197 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -260.174380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.174380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.204781 (E_RNA) where: Base-Base interactions energy: -182.285 where: short stacking energy: -55.813 Base-Backbone interact. energy: -0.616 local terms energy: -77.303429 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -185.731074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.731074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.793000 (E_RNA) where: Base-Base interactions energy: -111.098 where: short stacking energy: -60.652 Base-Backbone interact. energy: -0.478 local terms energy: -74.217023 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.062 (S_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: 460 Temperature: 1.300000 Total energy: -166.524351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.524351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.642358 (E_RNA) where: Base-Base interactions energy: -91.956 where: short stacking energy: -39.434 Base-Backbone interact. energy: -0.175 local terms energy: -74.511250 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.118 (S_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: 460 Temperature: 1.350000 Total energy: -152.711540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.711540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.836818 (E_RNA) where: Base-Base interactions energy: -93.741 where: short stacking energy: -51.299 Base-Backbone interact. energy: -0.502 local terms energy: -58.593042 where: bonds (distance) C4'-P energy: -7.317 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.125 (S_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: -328.936413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.936413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.992364 (E_RNA) where: Base-Base interactions energy: -232.722 where: short stacking energy: -77.182 Base-Backbone interact. energy: -1.136 local terms energy: -95.133615 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -318.297398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.297398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.346172 (E_RNA) where: Base-Base interactions energy: -226.090 where: short stacking energy: -77.650 Base-Backbone interact. energy: -0.247 local terms energy: -92.009635 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -301.176927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.176927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.181918 (E_RNA) where: Base-Base interactions energy: -202.717 where: short stacking energy: -87.215 Base-Backbone interact. energy: -0.138 local terms energy: -98.326661 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -308.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.931012 (E_RNA) where: Base-Base interactions energy: -220.723 where: short stacking energy: -73.012 Base-Backbone interact. energy: 1.000 local terms energy: -89.208266 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -285.259678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.259678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.415237 (E_RNA) where: Base-Base interactions energy: -202.101 where: short stacking energy: -77.220 Base-Backbone interact. energy: -0.934 local terms energy: -82.379488 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -266.354372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.354372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.364451 (E_RNA) where: Base-Base interactions energy: -182.069 where: short stacking energy: -66.016 Base-Backbone interact. energy: -0.512 local terms energy: -83.783915 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.010 (S_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: 461 Temperature: 1.200000 Total energy: -251.935376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.935376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.964935 (E_RNA) where: Base-Base interactions energy: -168.303 where: short stacking energy: -76.013 Base-Backbone interact. energy: 0.340 local terms energy: -84.001476 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.030 (S_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: 461 Temperature: 1.250000 Total energy: -169.831476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.831476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.850208 (E_RNA) where: Base-Base interactions energy: -94.348 where: short stacking energy: -43.824 Base-Backbone interact. energy: -0.404 local terms energy: -75.098173 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -160.422315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.422315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.422315 (E_RNA) where: Base-Base interactions energy: -96.162 where: short stacking energy: -40.148 Base-Backbone interact. energy: 1.577 local terms energy: -65.837743 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -6.575 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -150.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.313921 (E_RNA) where: Base-Base interactions energy: -78.181 where: short stacking energy: -42.419 Base-Backbone interact. energy: 0.209 local terms energy: -72.341808 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -333.438979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.438979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.492380 (E_RNA) where: Base-Base interactions energy: -237.562 where: short stacking energy: -82.582 Base-Backbone interact. energy: -1.310 local terms energy: -94.621312 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.053 (S_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: -320.242988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.242988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.242988 (E_RNA) where: Base-Base interactions energy: -226.278 where: short stacking energy: -84.249 Base-Backbone interact. energy: -0.675 local terms energy: -93.290199 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -288.122854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.122854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.135722 (E_RNA) where: Base-Base interactions energy: -186.026 where: short stacking energy: -80.026 Base-Backbone interact. energy: -0.277 local terms energy: -101.832436 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. 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: -314.998014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.998014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.000236 (E_RNA) where: Base-Base interactions energy: -220.270 where: short stacking energy: -66.720 Base-Backbone interact. energy: -1.239 local terms energy: -93.490969 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -283.727432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.727432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.757270 (E_RNA) where: Base-Base interactions energy: -195.695 where: short stacking energy: -62.764 Base-Backbone interact. energy: -0.548 local terms energy: -87.513846 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: -288.555603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.555603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.575766 (E_RNA) where: Base-Base interactions energy: -205.093 where: short stacking energy: -76.630 Base-Backbone interact. energy: 1.187 local terms energy: -84.669947 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.020 (S_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: 462 Temperature: 1.200000 Total energy: -261.830404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.830404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.875977 (E_RNA) where: Base-Base interactions energy: -175.823 where: short stacking energy: -74.749 Base-Backbone interact. energy: -0.817 local terms energy: -85.235808 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.046 (S_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: 462 Temperature: 1.250000 Total energy: -165.621464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.621464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.853860 (E_RNA) where: Base-Base interactions energy: -95.871 where: short stacking energy: -56.262 Base-Backbone interact. energy: -0.187 local terms energy: -69.796230 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -156.772729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.772729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.786909 (E_RNA) where: Base-Base interactions energy: -83.972 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.274 local terms energy: -72.540437 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.014 (S_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: 462 Temperature: 1.350000 Total energy: -151.186558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.186558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.212638 (E_RNA) where: Base-Base interactions energy: -88.015 where: short stacking energy: -47.895 Base-Backbone interact. energy: -0.074 local terms energy: -63.124215 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -329.741002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.741002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.779332 (E_RNA) where: Base-Base interactions energy: -233.139 where: short stacking energy: -86.317 Base-Backbone interact. energy: -1.128 local terms energy: -95.512337 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -298.158999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.158999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.298533 (E_RNA) where: Base-Base interactions energy: -201.716 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.281 local terms energy: -96.301348 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. 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: -320.095227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.095227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.121081 (E_RNA) where: Base-Base interactions energy: -220.314 where: short stacking energy: -81.127 Base-Backbone interact. energy: -0.442 local terms energy: -99.364917 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.026 (S_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: 463 Temperature: 1.050000 Total energy: -284.653849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.653849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.796785 (E_RNA) where: Base-Base interactions energy: -198.109 where: short stacking energy: -67.762 Base-Backbone interact. energy: -1.638 local terms energy: -85.049399 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -310.500275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.500275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.500275 (E_RNA) where: Base-Base interactions energy: -215.923 where: short stacking energy: -70.322 Base-Backbone interact. energy: -0.407 local terms energy: -94.170624 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -16.904 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: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -281.029669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.029669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.163660 (E_RNA) where: Base-Base interactions energy: -185.972 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.407 local terms energy: -94.784902 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.134 (S_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: 463 Temperature: 1.200000 Total energy: -260.489103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.489103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.561709 (E_RNA) where: Base-Base interactions energy: -179.921 where: short stacking energy: -60.447 Base-Backbone interact. energy: 1.170 local terms energy: -81.810980 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -166.758936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.758936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.922445 (E_RNA) where: Base-Base interactions energy: -96.836 where: short stacking energy: -52.258 Base-Backbone interact. energy: 0.130 local terms energy: -70.217016 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -160.022736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.022736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.072206 (E_RNA) where: Base-Base interactions energy: -87.059 where: short stacking energy: -46.426 Base-Backbone interact. energy: 1.388 local terms energy: -74.402034 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.049 (S_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: 463 Temperature: 1.350000 Total energy: -152.334043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.334043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.136769 (E_RNA) where: Base-Base interactions energy: -79.813 where: short stacking energy: -45.408 Base-Backbone interact. energy: -0.358 local terms energy: -72.965543 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -329.226597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.226597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.256153 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -85.268 Base-Backbone interact. energy: -0.878 local terms energy: -96.398415 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -306.807770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.807770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.033863 (E_RNA) where: Base-Base interactions energy: -202.838 where: short stacking energy: -94.416 Base-Backbone interact. energy: -0.287 local terms energy: -103.908735 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.226 (S_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: 464 Temperature: 1.000000 Total energy: -298.436896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.436896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.495201 (E_RNA) where: Base-Base interactions energy: -202.685 where: short stacking energy: -75.066 Base-Backbone interact. energy: -0.568 local terms energy: -95.241935 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. 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: -307.453902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.453902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.461544 (E_RNA) where: Base-Base interactions energy: -215.654 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.402 local terms energy: -91.405473 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -278.889420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.889420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.938908 (E_RNA) where: Base-Base interactions energy: -189.557 where: short stacking energy: -68.191 Base-Backbone interact. energy: -0.149 local terms energy: -89.233246 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -270.394575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.394575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.456392 (E_RNA) where: Base-Base interactions energy: -183.294 where: short stacking energy: -64.904 Base-Backbone interact. energy: -0.298 local terms energy: -86.865313 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.062 (S_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: 464 Temperature: 1.200000 Total energy: -245.424671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.424671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.257301 (E_RNA) where: Base-Base interactions energy: -173.853 where: short stacking energy: -61.844 Base-Backbone interact. energy: -0.197 local terms energy: -72.207942 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -156.471217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.471217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.532089 (E_RNA) where: Base-Base interactions energy: -90.709 where: short stacking energy: -48.484 Base-Backbone interact. energy: -0.198 local terms energy: -65.625565 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. 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: -152.919746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.919746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.073853 (E_RNA) where: Base-Base interactions energy: -84.040 where: short stacking energy: -50.950 Base-Backbone interact. energy: 0.866 local terms energy: -69.899742 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.154 (S_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: 464 Temperature: 1.350000 Total energy: -144.363650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.363650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.514197 (E_RNA) where: Base-Base interactions energy: -84.548 where: short stacking energy: -37.189 Base-Backbone interact. energy: -0.413 local terms energy: -59.553702 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -2.608 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -328.715232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.715232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.745012 (E_RNA) where: Base-Base interactions energy: -233.525 where: short stacking energy: -86.563 Base-Backbone interact. energy: -0.744 local terms energy: -94.476046 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.030 (S_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: 465 Temperature: 0.950000 Total energy: -299.167996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.167996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.295539 (E_RNA) where: Base-Base interactions energy: -199.056 where: short stacking energy: -80.583 Base-Backbone interact. energy: -0.326 local terms energy: -99.913430 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -293.672746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.672746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.672746 (E_RNA) where: Base-Base interactions energy: -192.574 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.438 local terms energy: -100.660719 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -23.265 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: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -311.817146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.817146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.817146 (E_RNA) where: Base-Base interactions energy: -221.934 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.658 local terms energy: -89.224868 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -288.569142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.569142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.569142 (E_RNA) where: Base-Base interactions energy: -207.912 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.665 local terms energy: -79.992059 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -22.235 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: 465 Temperature: 1.150000 Total energy: -279.064124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.064124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.091063 (E_RNA) where: Base-Base interactions energy: -183.662 where: short stacking energy: -79.510 Base-Backbone interact. energy: -0.654 local terms energy: -94.774890 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -262.587401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.587401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.793675 (E_RNA) where: Base-Base interactions energy: -179.421 where: short stacking energy: -64.034 Base-Backbone interact. energy: -1.470 local terms energy: -82.903186 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 1.206 (S_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: 465 Temperature: 1.250000 Total energy: -154.438018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.438018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.493724 (E_RNA) where: Base-Base interactions energy: -88.030 where: short stacking energy: -52.493 Base-Backbone interact. energy: -0.190 local terms energy: -66.274227 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -161.386027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.386027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.475346 (E_RNA) where: Base-Base interactions energy: -104.072 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.647 local terms energy: -56.756532 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -2.347 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.089 (S_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: 465 Temperature: 1.350000 Total energy: -136.757723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.757723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.783933 (E_RNA) where: Base-Base interactions energy: -86.312 where: short stacking energy: -37.410 Base-Backbone interact. energy: 0.262 local terms energy: -50.733786 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -321.400621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.400621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.400621 (E_RNA) where: Base-Base interactions energy: -234.373 where: short stacking energy: -77.258 Base-Backbone interact. energy: 0.784 local terms energy: -87.811604 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -14.888 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: 466 Temperature: 0.950000 Total energy: -304.578901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.578901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.679461 (E_RNA) where: Base-Base interactions energy: -206.855 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.516 local terms energy: -97.308325 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. 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: -315.323012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.323012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.323012 (E_RNA) where: Base-Base interactions energy: -222.952 where: short stacking energy: -81.831 Base-Backbone interact. energy: 0.578 local terms energy: -92.948378 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -21.500 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: 466 Temperature: 1.050000 Total energy: -281.470044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.470044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.470044 (E_RNA) where: Base-Base interactions energy: -185.685 where: short stacking energy: -71.926 Base-Backbone interact. energy: -0.842 local terms energy: -94.943638 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -267.188745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.188745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.217826 (E_RNA) where: Base-Base interactions energy: -170.437 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.376 local terms energy: -96.404796 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -272.542736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.542736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.542736 (E_RNA) where: Base-Base interactions energy: -191.449 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.446 local terms energy: -80.647691 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -18.630 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: 466 Temperature: 1.200000 Total energy: -262.355327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.355327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.484743 (E_RNA) where: Base-Base interactions energy: -176.665 where: short stacking energy: -74.808 Base-Backbone interact. energy: -0.334 local terms energy: -85.485539 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.129 (S_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: 466 Temperature: 1.250000 Total energy: -174.407486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.407486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.460158 (E_RNA) where: Base-Base interactions energy: -96.213 where: short stacking energy: -58.812 Base-Backbone interact. energy: -0.279 local terms energy: -77.967629 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -154.558412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.558412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.653966 (E_RNA) where: Base-Base interactions energy: -86.470 where: short stacking energy: -37.982 Base-Backbone interact. energy: 2.880 local terms energy: -71.064508 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.096 (S_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: 466 Temperature: 1.350000 Total energy: -148.307500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.307500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.327226 (E_RNA) where: Base-Base interactions energy: -81.572 where: short stacking energy: -47.579 Base-Backbone interact. energy: -0.723 local terms energy: -66.032540 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -339.754760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.754760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.810790 (E_RNA) where: Base-Base interactions energy: -250.263 where: short stacking energy: -90.781 Base-Backbone interact. energy: 0.031 local terms energy: -89.578434 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.056 (S_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: 467 Temperature: 0.950000 Total energy: -324.094293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.094293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.106086 (E_RNA) where: Base-Base interactions energy: -223.920 where: short stacking energy: -83.931 Base-Backbone interact. energy: -0.548 local terms energy: -99.637395 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.012 (S_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: 467 Temperature: 1.000000 Total energy: -291.195083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.195083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.259918 (E_RNA) where: Base-Base interactions energy: -192.323 where: short stacking energy: -66.140 Base-Backbone interact. energy: -0.808 local terms energy: -98.128071 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.065 (S_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: 467 Temperature: 1.050000 Total energy: -274.127167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.127167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.127167 (E_RNA) where: Base-Base interactions energy: -186.687 where: short stacking energy: -85.379 Base-Backbone interact. energy: 0.064 local terms energy: -87.504221 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -22.271 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: 467 Temperature: 1.100000 Total energy: -292.591686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.591686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.606038 (E_RNA) where: Base-Base interactions energy: -210.397 where: short stacking energy: -81.044 Base-Backbone interact. energy: -1.273 local terms energy: -80.935729 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -6.964 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -271.534536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.534536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.534536 (E_RNA) where: Base-Base interactions energy: -183.632 where: short stacking energy: -71.463 Base-Backbone interact. energy: -0.359 local terms energy: -87.543981 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -20.191 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: 467 Temperature: 1.200000 Total energy: -267.508771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.508771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.508771 (E_RNA) where: Base-Base interactions energy: -183.983 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.345 local terms energy: -83.180206 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -13.644 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -164.645326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.645326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.905005 (E_RNA) where: Base-Base interactions energy: -98.620 where: short stacking energy: -44.118 Base-Backbone interact. energy: -0.041 local terms energy: -66.243832 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. 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: -173.480955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.480955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.580695 (E_RNA) where: Base-Base interactions energy: -94.692 where: short stacking energy: -52.338 Base-Backbone interact. energy: 0.769 local terms energy: -79.657411 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: 0.100 (S_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: 467 Temperature: 1.350000 Total energy: -165.664718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.664718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.820884 (E_RNA) where: Base-Base interactions energy: -90.563 where: short stacking energy: -54.461 Base-Backbone interact. energy: -0.206 local terms energy: -75.052280 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.156 (S_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: 468 Temperature: 0.900000 Total energy: -333.690220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.690220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.690220 (E_RNA) where: Base-Base interactions energy: -233.781 where: short stacking energy: -90.598 Base-Backbone interact. energy: -1.363 local terms energy: -98.546415 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -22.296 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -314.846141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.846141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.846141 (E_RNA) where: Base-Base interactions energy: -225.362 where: short stacking energy: -83.320 Base-Backbone interact. energy: -0.664 local terms energy: -88.820352 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -16.299 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: 468 Temperature: 1.000000 Total energy: -286.727270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.727270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.736629 (E_RNA) where: Base-Base interactions energy: -192.071 where: short stacking energy: -83.747 Base-Backbone interact. energy: 0.223 local terms energy: -94.888859 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.009 (S_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: 468 Temperature: 1.050000 Total energy: -283.556295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.556295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.556295 (E_RNA) where: Base-Base interactions energy: -198.597 where: short stacking energy: -68.723 Base-Backbone interact. energy: 0.008 local terms energy: -84.967423 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -9.783 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: 468 Temperature: 1.100000 Total energy: -277.175839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.175839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.449150 (E_RNA) where: Base-Base interactions energy: -192.860 where: short stacking energy: -70.432 Base-Backbone interact. energy: 0.640 local terms energy: -85.229576 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -248.433877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.433877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.455549 (E_RNA) where: Base-Base interactions energy: -163.636 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.195 local terms energy: -84.624788 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.022 (S_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: 468 Temperature: 1.200000 Total energy: -193.693003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.693003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.836132 (E_RNA) where: Base-Base interactions energy: -105.365 where: short stacking energy: -56.126 Base-Backbone interact. energy: -0.552 local terms energy: -87.918867 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.143 (S_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: 468 Temperature: 1.250000 Total energy: -226.391528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.391528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.565436 (E_RNA) where: Base-Base interactions energy: -166.334 where: short stacking energy: -68.633 Base-Backbone interact. energy: 0.476 local terms energy: -60.708051 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -8.718 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -166.074896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.074896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.194143 (E_RNA) where: Base-Base interactions energy: -96.528 where: short stacking energy: -49.424 Base-Backbone interact. energy: -0.515 local terms energy: -69.151041 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.119 (S_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: -159.952911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.952911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.780604 (E_RNA) where: Base-Base interactions energy: -92.052 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.159 local terms energy: -68.569484 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.828 (S_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: 469 Temperature: 0.900000 Total energy: -331.800203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.800203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.801401 (E_RNA) where: Base-Base interactions energy: -232.548 where: short stacking energy: -83.401 Base-Backbone interact. energy: -1.176 local terms energy: -98.078090 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.001 (S_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: 469 Temperature: 0.950000 Total energy: -296.232572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.232572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.253354 (E_RNA) where: Base-Base interactions energy: -193.256 where: short stacking energy: -69.687 Base-Backbone interact. energy: -1.071 local terms energy: -101.926196 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.021 (S_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: 469 Temperature: 1.000000 Total energy: -319.735358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.735358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.805658 (E_RNA) where: Base-Base interactions energy: -226.546 where: short stacking energy: -80.716 Base-Backbone interact. energy: -0.148 local terms energy: -93.111681 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.070 (S_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: 469 Temperature: 1.050000 Total energy: -294.818619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.818619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.901154 (E_RNA) where: Base-Base interactions energy: -195.343 where: short stacking energy: -89.258 Base-Backbone interact. energy: -0.284 local terms energy: -99.273633 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -281.161555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.161555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.178925 (E_RNA) where: Base-Base interactions energy: -196.512 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.580 local terms energy: -84.086973 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -251.011454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.011454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.014478 (E_RNA) where: Base-Base interactions energy: -164.423 where: short stacking energy: -75.633 Base-Backbone interact. energy: -0.232 local terms energy: -86.359091 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.003 (S_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: 469 Temperature: 1.200000 Total energy: -170.314939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.314939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.337111 (E_RNA) where: Base-Base interactions energy: -111.232 where: short stacking energy: -43.698 Base-Backbone interact. energy: -0.294 local terms energy: -58.811345 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.022 (S_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: 469 Temperature: 1.250000 Total energy: -219.263143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.263143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.460018 (E_RNA) where: Base-Base interactions energy: -141.786 where: short stacking energy: -53.387 Base-Backbone interact. energy: -0.171 local terms energy: -77.503613 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -154.541225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.541225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.554390 (E_RNA) where: Base-Base interactions energy: -87.039 where: short stacking energy: -37.059 Base-Backbone interact. energy: 0.352 local terms energy: -67.867466 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 0.013 (S_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: -146.280187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.280187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.280187 (E_RNA) where: Base-Base interactions energy: -74.371 where: short stacking energy: -31.308 Base-Backbone interact. energy: 0.984 local terms energy: -72.893608 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -332.892677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.892677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.924380 (E_RNA) where: Base-Base interactions energy: -234.409 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.443 local terms energy: -98.073274 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.032 (S_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: 470 Temperature: 0.950000 Total energy: -296.035939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.035939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.085486 (E_RNA) where: Base-Base interactions energy: -197.464 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.963 local terms energy: -97.658575 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -303.243596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.243596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.269129 (E_RNA) where: Base-Base interactions energy: -209.677 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.527 local terms energy: -93.065930 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.026 (S_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: 470 Temperature: 1.050000 Total energy: -309.809770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.809770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.947228 (E_RNA) where: Base-Base interactions energy: -217.622 where: short stacking energy: -78.940 Base-Backbone interact. energy: -0.635 local terms energy: -91.690308 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -271.897255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.897255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.897255 (E_RNA) where: Base-Base interactions energy: -194.439 where: short stacking energy: -65.375 Base-Backbone interact. energy: -0.064 local terms energy: -77.394834 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -273.210548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.210548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.227996 (E_RNA) where: Base-Base interactions energy: -187.892 where: short stacking energy: -75.130 Base-Backbone interact. energy: -0.812 local terms energy: -84.523748 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.017 (S_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: 470 Temperature: 1.200000 Total energy: -198.199447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.199447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.261855 (E_RNA) where: Base-Base interactions energy: -121.256 where: short stacking energy: -51.072 Base-Backbone interact. energy: -0.569 local terms energy: -76.436671 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -177.836163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.836163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.909245 (E_RNA) where: Base-Base interactions energy: -97.668 where: short stacking energy: -39.852 Base-Backbone interact. energy: -0.513 local terms energy: -79.728014 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. 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: -154.915920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.915920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.003778 (E_RNA) where: Base-Base interactions energy: -81.133 where: short stacking energy: -40.450 Base-Backbone interact. energy: -0.269 local terms energy: -73.601570 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.088 (S_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: 470 Temperature: 1.350000 Total energy: -142.504108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.504108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.504108 (E_RNA) where: Base-Base interactions energy: -70.879 where: short stacking energy: -28.043 Base-Backbone interact. energy: -0.289 local terms energy: -71.335399 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -320.325063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.325063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.325063 (E_RNA) where: Base-Base interactions energy: -223.866 where: short stacking energy: -86.682 Base-Backbone interact. energy: -1.201 local terms energy: -95.258352 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -298.491395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.491395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.491395 (E_RNA) where: Base-Base interactions energy: -203.715 where: short stacking energy: -72.424 Base-Backbone interact. energy: 0.856 local terms energy: -95.631548 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -23.217 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: 471 Temperature: 1.000000 Total energy: -284.638565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.638565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.668434 (E_RNA) where: Base-Base interactions energy: -183.777 where: short stacking energy: -72.549 Base-Backbone interact. energy: -0.469 local terms energy: -100.421764 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.030 (S_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: 471 Temperature: 1.050000 Total energy: -286.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.778189 (E_RNA) where: Base-Base interactions energy: -196.923 where: short stacking energy: -70.429 Base-Backbone interact. energy: -0.210 local terms energy: -89.645011 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -297.372371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.372371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.406720 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -75.668 Base-Backbone interact. energy: -1.195 local terms energy: -87.782638 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -273.099235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.099235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.133052 (E_RNA) where: Base-Base interactions energy: -187.190 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.261 local terms energy: -85.682464 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.034 (S_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: 471 Temperature: 1.200000 Total energy: -204.906145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.906145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.935927 (E_RNA) where: Base-Base interactions energy: -124.979 where: short stacking energy: -46.785 Base-Backbone interact. energy: -0.644 local terms energy: -79.312998 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.030 (S_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: 471 Temperature: 1.250000 Total energy: -163.985623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.985623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.071002 (E_RNA) where: Base-Base interactions energy: -89.393 where: short stacking energy: -44.219 Base-Backbone interact. energy: -0.171 local terms energy: -74.507607 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -158.833827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.833827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.956750 (E_RNA) where: Base-Base interactions energy: -91.188 where: short stacking energy: -49.046 Base-Backbone interact. energy: -0.120 local terms energy: -67.648726 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.123 (S_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: 471 Temperature: 1.350000 Total energy: -144.699698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.699698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.797814 (E_RNA) where: Base-Base interactions energy: -80.362 where: short stacking energy: -42.412 Base-Backbone interact. energy: -0.575 local terms energy: -63.860470 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -6.324 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -311.012564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.012564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.023839 (E_RNA) where: Base-Base interactions energy: -212.149 where: short stacking energy: -78.099 Base-Backbone interact. energy: -1.718 local terms energy: -97.156235 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -314.715915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.715915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.781456 (E_RNA) where: Base-Base interactions energy: -221.135 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.716 local terms energy: -92.930898 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.066 (S_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: 472 Temperature: 1.000000 Total energy: -291.729145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.729145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.876910 (E_RNA) where: Base-Base interactions energy: -198.604 where: short stacking energy: -75.060 Base-Backbone interact. energy: -0.485 local terms energy: -92.787279 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.148 (S_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: 472 Temperature: 1.050000 Total energy: -280.611298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.611298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.617412 (E_RNA) where: Base-Base interactions energy: -198.565 where: short stacking energy: -80.529 Base-Backbone interact. energy: -0.845 local terms energy: -81.207114 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -280.785503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.785503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.806781 (E_RNA) where: Base-Base interactions energy: -190.844 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.515 local terms energy: -89.447965 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -306.464624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.464624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.520295 (E_RNA) where: Base-Base interactions energy: -222.175 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.893 local terms energy: -83.451766 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.056 (S_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: 472 Temperature: 1.200000 Total energy: -242.469483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.469483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.472826 (E_RNA) where: Base-Base interactions energy: -171.121 where: short stacking energy: -49.572 Base-Backbone interact. energy: -0.175 local terms energy: -71.177059 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -169.126532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.126532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.358279 (E_RNA) where: Base-Base interactions energy: -89.660 where: short stacking energy: -46.694 Base-Backbone interact. energy: 0.064 local terms energy: -79.761853 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.232 (S_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: 472 Temperature: 1.300000 Total energy: -173.563725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.563725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.832166 (E_RNA) where: Base-Base interactions energy: -99.388 where: short stacking energy: -65.740 Base-Backbone interact. energy: -0.141 local terms energy: -74.303572 where: bonds (distance) C4'-P energy: -9.529 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -170.571295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.571295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.638658 (E_RNA) where: Base-Base interactions energy: -103.922 where: short stacking energy: -41.774 Base-Backbone interact. energy: 0.272 local terms energy: -66.988635 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -318.107751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.107751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.107751 (E_RNA) where: Base-Base interactions energy: -216.542 where: short stacking energy: -89.040 Base-Backbone interact. energy: -0.676 local terms energy: -100.889999 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -24.303 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: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -300.197298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.197298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.295253 (E_RNA) where: Base-Base interactions energy: -202.505 where: short stacking energy: -80.008 Base-Backbone interact. energy: 1.219 local terms energy: -99.009268 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -321.468370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.468370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.468370 (E_RNA) where: Base-Base interactions energy: -227.009 where: short stacking energy: -78.451 Base-Backbone interact. energy: -0.864 local terms energy: -93.594592 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -20.267 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: 473 Temperature: 1.050000 Total energy: -290.156440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.156440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.233410 (E_RNA) where: Base-Base interactions energy: -202.779 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.646 local terms energy: -86.808659 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -277.367536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.367536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.377582 (E_RNA) where: Base-Base interactions energy: -192.072 where: short stacking energy: -75.916 Base-Backbone interact. energy: -0.289 local terms energy: -85.016544 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -288.119863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.119863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.269944 (E_RNA) where: Base-Base interactions energy: -202.987 where: short stacking energy: -76.725 Base-Backbone interact. energy: -0.618 local terms energy: -84.664488 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.150 (S_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: 473 Temperature: 1.200000 Total energy: -227.821654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.821654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.850664 (E_RNA) where: Base-Base interactions energy: -165.612 where: short stacking energy: -44.029 Base-Backbone interact. energy: -0.833 local terms energy: -61.405360 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -167.675473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.675473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.690927 (E_RNA) where: Base-Base interactions energy: -97.341 where: short stacking energy: -50.279 Base-Backbone interact. energy: -1.753 local terms energy: -68.596941 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -2.578 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -167.131199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.131199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.131199 (E_RNA) where: Base-Base interactions energy: -102.318 where: short stacking energy: -40.158 Base-Backbone interact. energy: -0.139 local terms energy: -64.674179 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -4.358 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: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -138.101845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.101845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.280714 (E_RNA) where: Base-Base interactions energy: -68.543 where: short stacking energy: -35.254 Base-Backbone interact. energy: -0.363 local terms energy: -71.375050 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -312.620640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.620640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.644141 (E_RNA) where: Base-Base interactions energy: -216.017 where: short stacking energy: -84.660 Base-Backbone interact. energy: -0.597 local terms energy: -96.030904 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.024 (S_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: 474 Temperature: 0.950000 Total energy: -305.456963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.456963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.477589 (E_RNA) where: Base-Base interactions energy: -207.652 where: short stacking energy: -78.683 Base-Backbone interact. energy: -1.283 local terms energy: -96.542684 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -305.715081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.715081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.747461 (E_RNA) where: Base-Base interactions energy: -215.883 where: short stacking energy: -84.709 Base-Backbone interact. energy: -0.747 local terms energy: -89.117096 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -282.221510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.221510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.221510 (E_RNA) where: Base-Base interactions energy: -199.595 where: short stacking energy: -63.154 Base-Backbone interact. energy: 1.142 local terms energy: -83.768434 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -299.365156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.365156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.503457 (E_RNA) where: Base-Base interactions energy: -211.920 where: short stacking energy: -75.481 Base-Backbone interact. energy: -0.528 local terms energy: -87.055754 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -271.158046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.158046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.217074 (E_RNA) where: Base-Base interactions energy: -187.089 where: short stacking energy: -71.436 Base-Backbone interact. energy: -1.025 local terms energy: -83.103353 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.059 (S_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: 474 Temperature: 1.200000 Total energy: -195.027479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.027479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.108101 (E_RNA) where: Base-Base interactions energy: -127.375 where: short stacking energy: -51.320 Base-Backbone interact. energy: -0.526 local terms energy: -67.207408 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -1.831 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.081 (S_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: 474 Temperature: 1.250000 Total energy: -165.587986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.587986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.605200 (E_RNA) where: Base-Base interactions energy: -85.161 where: short stacking energy: -48.505 Base-Backbone interact. energy: -0.126 local terms energy: -80.318099 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -159.416635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.416635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.687413 (E_RNA) where: Base-Base interactions energy: -79.454 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.755 local terms energy: -79.478513 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 0.271 (S_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: 474 Temperature: 1.350000 Total energy: -144.220158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.400426 (E_RNA) where: Base-Base interactions energy: -82.768 where: short stacking energy: -28.933 Base-Backbone interact. energy: 0.271 local terms energy: -61.903310 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -308.433902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.433902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.530764 (E_RNA) where: Base-Base interactions energy: -209.696 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.799 local terms energy: -98.035958 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.097 (S_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: 475 Temperature: 0.950000 Total energy: -303.472059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.472059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.681944 (E_RNA) where: Base-Base interactions energy: -208.492 where: short stacking energy: -81.896 Base-Backbone interact. energy: 0.454 local terms energy: -95.643353 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -309.748072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.748072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.771670 (E_RNA) where: Base-Base interactions energy: -216.562 where: short stacking energy: -85.937 Base-Backbone interact. energy: -0.393 local terms energy: -92.816444 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.024 (S_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: 475 Temperature: 1.050000 Total energy: -309.399359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.399359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.422059 (E_RNA) where: Base-Base interactions energy: -220.018 where: short stacking energy: -76.172 Base-Backbone interact. energy: -0.839 local terms energy: -88.564799 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -285.807645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.807645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.852420 (E_RNA) where: Base-Base interactions energy: -196.701 where: short stacking energy: -66.831 Base-Backbone interact. energy: -0.936 local terms energy: -88.215312 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -267.781632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.781632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.809399 (E_RNA) where: Base-Base interactions energy: -173.472 where: short stacking energy: -78.740 Base-Backbone interact. energy: -0.944 local terms energy: -93.392949 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.028 (S_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: 475 Temperature: 1.200000 Total energy: -186.511624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.511624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.849300 (E_RNA) where: Base-Base interactions energy: -110.950 where: short stacking energy: -46.194 Base-Backbone interact. energy: -0.984 local terms energy: -74.915646 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -157.174612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.174612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.174612 (E_RNA) where: Base-Base interactions energy: -88.324 where: short stacking energy: -43.891 Base-Backbone interact. energy: -0.235 local terms energy: -68.615910 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -7.655 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: 475 Temperature: 1.300000 Total energy: -151.097294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.097294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.114711 (E_RNA) where: Base-Base interactions energy: -79.494 where: short stacking energy: -39.830 Base-Backbone interact. energy: -0.169 local terms energy: -71.451722 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.017 (S_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: 475 Temperature: 1.350000 Total energy: -151.697161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.697161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.925567 (E_RNA) where: Base-Base interactions energy: -89.600 where: short stacking energy: -49.412 Base-Backbone interact. energy: -0.224 local terms energy: -62.100978 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -308.655952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.655952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.878709 (E_RNA) where: Base-Base interactions energy: -216.754 where: short stacking energy: -76.223 Base-Backbone interact. energy: -0.628 local terms energy: -91.496835 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -310.508058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.508058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.527028 (E_RNA) where: Base-Base interactions energy: -213.987 where: short stacking energy: -90.696 Base-Backbone interact. energy: -1.126 local terms energy: -95.414065 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -307.806736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.806736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.806736 (E_RNA) where: Base-Base interactions energy: -220.329 where: short stacking energy: -79.647 Base-Backbone interact. energy: 1.993 local terms energy: -89.470314 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -19.661 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: 476 Temperature: 1.050000 Total energy: -299.750721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.750721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.750721 (E_RNA) where: Base-Base interactions energy: -218.009 where: short stacking energy: -72.851 Base-Backbone interact. energy: -0.396 local terms energy: -81.346126 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -22.041 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: 476 Temperature: 1.100000 Total energy: -275.185085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.185085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.321868 (E_RNA) where: Base-Base interactions energy: -176.110 where: short stacking energy: -84.752 Base-Backbone interact. energy: 0.014 local terms energy: -99.225771 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -270.539785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.539785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.539785 (E_RNA) where: Base-Base interactions energy: -187.494 where: short stacking energy: -79.905 Base-Backbone interact. energy: -0.331 local terms energy: -82.715462 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -25.198 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: 476 Temperature: 1.200000 Total energy: -180.961758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.961758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.989520 (E_RNA) where: Base-Base interactions energy: -97.746 where: short stacking energy: -44.561 Base-Backbone interact. energy: -0.435 local terms energy: -82.808190 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -174.135220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.135220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.205742 (E_RNA) where: Base-Base interactions energy: -93.733 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.858 local terms energy: -79.614884 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -148.785231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.785231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.104543 (E_RNA) where: Base-Base interactions energy: -75.802 where: short stacking energy: -43.397 Base-Backbone interact. energy: -0.019 local terms energy: -73.284098 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.319 (S_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: 476 Temperature: 1.350000 Total energy: -147.659446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.659446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.659446 (E_RNA) where: Base-Base interactions energy: -78.261 where: short stacking energy: -31.628 Base-Backbone interact. energy: 0.421 local terms energy: -69.819581 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -4.750 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: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -305.204409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.204409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.291441 (E_RNA) where: Base-Base interactions energy: -205.349 where: short stacking energy: -82.434 Base-Backbone interact. energy: 0.758 local terms energy: -100.700740 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -308.710770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.710770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.724451 (E_RNA) where: Base-Base interactions energy: -217.815 where: short stacking energy: -88.515 Base-Backbone interact. energy: -0.571 local terms energy: -90.338300 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -288.796373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.796373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.868443 (E_RNA) where: Base-Base interactions energy: -200.513 where: short stacking energy: -72.901 Base-Backbone interact. energy: -0.747 local terms energy: -87.608478 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.072 (S_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: 477 Temperature: 1.050000 Total energy: -276.877346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.877346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.005710 (E_RNA) where: Base-Base interactions energy: -189.853 where: short stacking energy: -75.318 Base-Backbone interact. energy: -1.137 local terms energy: -86.015675 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.128 (S_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: 477 Temperature: 1.100000 Total energy: -311.025479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.025479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.223093 (E_RNA) where: Base-Base interactions energy: -214.323 where: short stacking energy: -79.944 Base-Backbone interact. energy: -0.556 local terms energy: -96.343912 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -269.257558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.257558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.411655 (E_RNA) where: Base-Base interactions energy: -179.384 where: short stacking energy: -68.157 Base-Backbone interact. energy: -0.716 local terms energy: -89.312291 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.154 (S_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: 477 Temperature: 1.200000 Total energy: -183.192545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.192545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.206749 (E_RNA) where: Base-Base interactions energy: -94.435 where: short stacking energy: -48.646 Base-Backbone interact. energy: -1.170 local terms energy: -87.601499 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -156.277928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.277928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.321722 (E_RNA) where: Base-Base interactions energy: -91.623 where: short stacking energy: -45.932 Base-Backbone interact. energy: -0.450 local terms energy: -64.248989 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.044 (S_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: 477 Temperature: 1.300000 Total energy: -164.148113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.148113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.363456 (E_RNA) where: Base-Base interactions energy: -83.196 where: short stacking energy: -43.422 Base-Backbone interact. energy: 0.386 local terms energy: -81.553804 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.215 (S_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: 477 Temperature: 1.350000 Total energy: -150.305893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.305893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.444555 (E_RNA) where: Base-Base interactions energy: -86.842 where: short stacking energy: -51.455 Base-Backbone interact. energy: 3.476 local terms energy: -67.078718 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.139 (S_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: 478 Temperature: 0.900000 Total energy: -323.987634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.987634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.987634 (E_RNA) where: Base-Base interactions energy: -218.976 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.356 local terms energy: -104.655934 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -23.310 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: 478 Temperature: 0.950000 Total energy: -302.472739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.472739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.632700 (E_RNA) where: Base-Base interactions energy: -209.027 where: short stacking energy: -77.302 Base-Backbone interact. energy: 0.599 local terms energy: -94.204366 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -300.631763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.631763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.662313 (E_RNA) where: Base-Base interactions energy: -205.006 where: short stacking energy: -84.850 Base-Backbone interact. energy: -0.465 local terms energy: -95.191044 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.031 (S_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: 478 Temperature: 1.050000 Total energy: -281.133201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.133201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.190892 (E_RNA) where: Base-Base interactions energy: -191.840 where: short stacking energy: -69.527 Base-Backbone interact. energy: -0.185 local terms energy: -89.165544 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.058 (S_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: 478 Temperature: 1.100000 Total energy: -297.983196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.983196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.025986 (E_RNA) where: Base-Base interactions energy: -212.637 where: short stacking energy: -64.559 Base-Backbone interact. energy: -0.964 local terms energy: -84.425014 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -245.571980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.571980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.220759 (E_RNA) where: Base-Base interactions energy: -162.601 where: short stacking energy: -64.459 Base-Backbone interact. energy: 1.429 local terms energy: -85.049296 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.649 (S_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: 478 Temperature: 1.200000 Total energy: -192.693386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.693386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.910239 (E_RNA) where: Base-Base interactions energy: -109.195 where: short stacking energy: -67.921 Base-Backbone interact. energy: -0.029 local terms energy: -83.686454 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.217 (S_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: 478 Temperature: 1.250000 Total energy: -149.846097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.846097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.859380 (E_RNA) where: Base-Base interactions energy: -77.635 where: short stacking energy: -42.161 Base-Backbone interact. energy: -0.112 local terms energy: -72.112550 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -159.631107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.631107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.683520 (E_RNA) where: Base-Base interactions energy: -87.025 where: short stacking energy: -47.017 Base-Backbone interact. energy: -0.622 local terms energy: -72.037281 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.052 (S_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: 478 Temperature: 1.350000 Total energy: -158.898942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.898942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.149151 (E_RNA) where: Base-Base interactions energy: -83.591 where: short stacking energy: -49.409 Base-Backbone interact. energy: -0.103 local terms energy: -75.455485 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.250 (S_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: 479 Temperature: 0.900000 Total energy: -316.904819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.904819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.910592 (E_RNA) where: Base-Base interactions energy: -217.245 where: short stacking energy: -85.113 Base-Backbone interact. energy: -0.882 local terms energy: -98.784157 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -308.473121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.473121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.508434 (E_RNA) where: Base-Base interactions energy: -208.887 where: short stacking energy: -80.532 Base-Backbone interact. energy: -0.320 local terms energy: -99.301451 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.035 (S_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: 479 Temperature: 1.000000 Total energy: -290.514993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.514993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.514993 (E_RNA) where: Base-Base interactions energy: -202.370 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.951 local terms energy: -87.193355 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -16.401 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: 479 Temperature: 1.050000 Total energy: -318.043421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.043421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.084933 (E_RNA) where: Base-Base interactions energy: -227.027 where: short stacking energy: -86.937 Base-Backbone interact. energy: -0.644 local terms energy: -90.414168 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -276.700098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.700098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.835021 (E_RNA) where: Base-Base interactions energy: -194.453 where: short stacking energy: -73.641 Base-Backbone interact. energy: 0.662 local terms energy: -83.043723 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -252.918246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.918246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.918246 (E_RNA) where: Base-Base interactions energy: -174.319 where: short stacking energy: -59.864 Base-Backbone interact. energy: -0.317 local terms energy: -78.281963 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -13.339 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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -171.735760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.735760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.743352 (E_RNA) where: Base-Base interactions energy: -96.680 where: short stacking energy: -57.988 Base-Backbone interact. energy: -0.147 local terms energy: -74.916151 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.008 (S_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: 479 Temperature: 1.250000 Total energy: -154.381157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.381157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.678459 (E_RNA) where: Base-Base interactions energy: -82.758 where: short stacking energy: -49.444 Base-Backbone interact. energy: -0.153 local terms energy: -71.767341 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.297 (S_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: 479 Temperature: 1.300000 Total energy: -181.867868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.867868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.987955 (E_RNA) where: Base-Base interactions energy: -107.296 where: short stacking energy: -48.326 Base-Backbone interact. energy: -0.244 local terms energy: -74.448040 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.120 (S_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: 479 Temperature: 1.350000 Total energy: -158.395565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.395565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.697249 (E_RNA) where: Base-Base interactions energy: -83.408 where: short stacking energy: -44.372 Base-Backbone interact. energy: -0.739 local terms energy: -74.550529 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.302 (S_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: 480 Temperature: 0.900000 Total energy: -324.194909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.194909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.194909 (E_RNA) where: Base-Base interactions energy: -215.492 where: short stacking energy: -81.983 Base-Backbone interact. energy: -0.438 local terms energy: -108.264587 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -305.907537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.907537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.907537 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -83.295 Base-Backbone interact. energy: -1.862 local terms energy: -96.609904 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -20.080 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -313.971497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.971497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.982164 (E_RNA) where: Base-Base interactions energy: -230.289 where: short stacking energy: -82.152 Base-Backbone interact. energy: 0.832 local terms energy: -84.525094 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -288.157254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.157254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.174188 (E_RNA) where: Base-Base interactions energy: -203.546 where: short stacking energy: -65.764 Base-Backbone interact. energy: -0.491 local terms energy: -84.136476 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -273.760178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.760178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.932458 (E_RNA) where: Base-Base interactions energy: -178.998 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.553 local terms energy: -94.381268 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -270.426312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.426312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.475886 (E_RNA) where: Base-Base interactions energy: -176.613 where: short stacking energy: -60.677 Base-Backbone interact. energy: 1.226 local terms energy: -95.088973 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -169.268288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.268288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.469865 (E_RNA) where: Base-Base interactions energy: -85.383 where: short stacking energy: -44.738 Base-Backbone interact. energy: 1.596 local terms energy: -85.682876 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 0.202 (S_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: 480 Temperature: 1.250000 Total energy: -158.692227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.692227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.790488 (E_RNA) where: Base-Base interactions energy: -87.692 where: short stacking energy: -43.743 Base-Backbone interact. energy: -1.017 local terms energy: -70.080835 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 0.098 (S_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: 480 Temperature: 1.300000 Total energy: -165.802847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.802847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.805494 (E_RNA) where: Base-Base interactions energy: -96.650 where: short stacking energy: -50.112 Base-Backbone interact. energy: -0.148 local terms energy: -69.006951 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.003 (S_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: 480 Temperature: 1.350000 Total energy: -177.475530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.475530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.550875 (E_RNA) where: Base-Base interactions energy: -115.592 where: short stacking energy: -50.352 Base-Backbone interact. energy: -0.141 local terms energy: -63.817447 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 2.075 (S_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: 481 Temperature: 0.900000 Total energy: -327.692374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.692374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.727342 (E_RNA) where: Base-Base interactions energy: -226.296 where: short stacking energy: -88.762 Base-Backbone interact. energy: -0.836 local terms energy: -100.595075 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -315.646939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.646939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.654664 (E_RNA) where: Base-Base interactions energy: -218.080 where: short stacking energy: -75.786 Base-Backbone interact. energy: -1.050 local terms energy: -96.524941 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -294.616167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.616167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.616167 (E_RNA) where: Base-Base interactions energy: -203.965 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.250 local terms energy: -90.400774 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -23.975 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: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -283.038574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.038574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.046224 (E_RNA) where: Base-Base interactions energy: -184.710 where: short stacking energy: -65.306 Base-Backbone interact. energy: 0.588 local terms energy: -98.924406 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -261.456043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.456043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.456043 (E_RNA) where: Base-Base interactions energy: -181.959 where: short stacking energy: -77.615 Base-Backbone interact. energy: -0.291 local terms energy: -79.205563 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -18.663 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: 481 Temperature: 1.150000 Total energy: -265.329075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.329075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.355282 (E_RNA) where: Base-Base interactions energy: -182.720 where: short stacking energy: -62.157 Base-Backbone interact. energy: 0.643 local terms energy: -83.277930 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -178.169987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.169987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.354510 (E_RNA) where: Base-Base interactions energy: -97.302 where: short stacking energy: -57.245 Base-Backbone interact. energy: 0.106 local terms energy: -81.158606 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.185 (S_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: 481 Temperature: 1.250000 Total energy: -174.948441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.948441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.032342 (E_RNA) where: Base-Base interactions energy: -99.744 where: short stacking energy: -46.266 Base-Backbone interact. energy: 3.604 local terms energy: -78.892514 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -150.412752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.412752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.524180 (E_RNA) where: Base-Base interactions energy: -83.620 where: short stacking energy: -50.720 Base-Backbone interact. energy: -0.096 local terms energy: -66.807746 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.111 (S_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: 481 Temperature: 1.350000 Total energy: -152.586128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.586128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.007985 (E_RNA) where: Base-Base interactions energy: -83.605 where: short stacking energy: -49.593 Base-Backbone interact. energy: -0.809 local terms energy: -68.594314 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -317.538842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.538842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.553996 (E_RNA) where: Base-Base interactions energy: -224.303 where: short stacking energy: -83.224 Base-Backbone interact. energy: 1.836 local terms energy: -95.086822 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -327.868538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.868538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.099335 (E_RNA) where: Base-Base interactions energy: -225.273 where: short stacking energy: -94.854 Base-Backbone interact. energy: 2.649 local terms energy: -105.475673 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -297.856716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.856716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.856716 (E_RNA) where: Base-Base interactions energy: -211.691 where: short stacking energy: -73.924 Base-Backbone interact. energy: 0.142 local terms energy: -86.307370 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -19.254 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: 482 Temperature: 1.050000 Total energy: -278.651880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.651880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.792985 (E_RNA) where: Base-Base interactions energy: -190.862 where: short stacking energy: -64.008 Base-Backbone interact. energy: -0.079 local terms energy: -87.852148 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -251.682274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.682274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.851902 (E_RNA) where: Base-Base interactions energy: -158.676 where: short stacking energy: -74.627 Base-Backbone interact. energy: -0.184 local terms energy: -92.992260 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -270.460688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.460688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.501169 (E_RNA) where: Base-Base interactions energy: -190.487 where: short stacking energy: -72.131 Base-Backbone interact. energy: -0.434 local terms energy: -79.579681 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -170.966596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.966596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.880785 (E_RNA) where: Base-Base interactions energy: -89.385 where: short stacking energy: -44.009 Base-Backbone interact. energy: -1.155 local terms energy: -81.340262 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -163.388220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.388220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.691288 (E_RNA) where: Base-Base interactions energy: -85.827 where: short stacking energy: -49.222 Base-Backbone interact. energy: 0.561 local terms energy: -78.425274 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -156.498258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.498258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.594593 (E_RNA) where: Base-Base interactions energy: -91.165 where: short stacking energy: -45.666 Base-Backbone interact. energy: 1.367 local terms energy: -66.796094 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.096 (S_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: 482 Temperature: 1.350000 Total energy: -151.583945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.583945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.635657 (E_RNA) where: Base-Base interactions energy: -83.771 where: short stacking energy: -42.112 Base-Backbone interact. energy: 0.752 local terms energy: -68.616733 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -328.959975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.959975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.972542 (E_RNA) where: Base-Base interactions energy: -227.116 where: short stacking energy: -83.572 Base-Backbone interact. energy: -1.034 local terms energy: -100.821566 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -331.536737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.536737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.558312 (E_RNA) where: Base-Base interactions energy: -227.398 where: short stacking energy: -88.376 Base-Backbone interact. energy: -1.382 local terms energy: -102.777801 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -283.728335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.728335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.795780 (E_RNA) where: Base-Base interactions energy: -198.699 where: short stacking energy: -78.847 Base-Backbone interact. energy: -0.097 local terms energy: -84.999919 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -264.553296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.553296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.816122 (E_RNA) where: Base-Base interactions energy: -176.460 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.309 local terms energy: -88.047021 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -277.836518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.836518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.134025 (E_RNA) where: Base-Base interactions energy: -190.396 where: short stacking energy: -72.310 Base-Backbone interact. energy: -0.044 local terms energy: -87.694297 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -265.845111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.845111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.851697 (E_RNA) where: Base-Base interactions energy: -185.198 where: short stacking energy: -58.153 Base-Backbone interact. energy: -0.481 local terms energy: -80.172358 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -180.960751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.960751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.021659 (E_RNA) where: Base-Base interactions energy: -97.410 where: short stacking energy: -57.498 Base-Backbone interact. energy: -0.276 local terms energy: -83.335828 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.061 (S_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: 483 Temperature: 1.250000 Total energy: -162.752251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.752251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.759075 (E_RNA) where: Base-Base interactions energy: -86.868 where: short stacking energy: -43.588 Base-Backbone interact. energy: -0.110 local terms energy: -75.780257 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.007 (S_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: 483 Temperature: 1.300000 Total energy: -151.543628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.543628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.727335 (E_RNA) where: Base-Base interactions energy: -89.772 where: short stacking energy: -36.150 Base-Backbone interact. energy: 0.648 local terms energy: -62.603079 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.184 (S_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: 483 Temperature: 1.350000 Total energy: -156.790769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.790769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.655181 (E_RNA) where: Base-Base interactions energy: -85.878 where: short stacking energy: -40.192 Base-Backbone interact. energy: 0.061 local terms energy: -71.838077 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.864 (S_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: 484 Temperature: 0.900000 Total energy: -334.380622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.380622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.380622 (E_RNA) where: Base-Base interactions energy: -227.335 where: short stacking energy: -85.260 Base-Backbone interact. energy: 0.219 local terms energy: -107.265380 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -23.946 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -312.683568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.683568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.739535 (E_RNA) where: Base-Base interactions energy: -216.150 where: short stacking energy: -75.583 Base-Backbone interact. energy: -0.462 local terms energy: -96.127070 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.056 (S_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: 484 Temperature: 1.000000 Total energy: -296.758047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.758047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.953694 (E_RNA) where: Base-Base interactions energy: -196.627 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.370 local terms energy: -99.957468 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -267.665704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.665704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.923950 (E_RNA) where: Base-Base interactions energy: -174.579 where: short stacking energy: -73.864 Base-Backbone interact. energy: -0.035 local terms energy: -93.309677 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -275.125784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.125784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.301071 (E_RNA) where: Base-Base interactions energy: -186.095 where: short stacking energy: -71.081 Base-Backbone interact. energy: -1.335 local terms energy: -87.870808 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -263.918122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.918122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.952076 (E_RNA) where: Base-Base interactions energy: -185.677 where: short stacking energy: -71.575 Base-Backbone interact. energy: -0.486 local terms energy: -77.788675 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.034 (S_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: 484 Temperature: 1.200000 Total energy: -181.941784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.941784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.136135 (E_RNA) where: Base-Base interactions energy: -95.724 where: short stacking energy: -54.762 Base-Backbone interact. energy: -0.484 local terms energy: -85.927430 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.194 (S_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: 484 Temperature: 1.250000 Total energy: -163.126706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.126706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.190133 (E_RNA) where: Base-Base interactions energy: -88.930 where: short stacking energy: -50.490 Base-Backbone interact. energy: -0.117 local terms energy: -74.142794 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -10.628 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.063 (S_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: 484 Temperature: 1.300000 Total energy: -150.215829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.215829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.293243 (E_RNA) where: Base-Base interactions energy: -84.040 where: short stacking energy: -46.228 Base-Backbone interact. energy: -0.436 local terms energy: -65.816923 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -155.721443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.721443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.721443 (E_RNA) where: Base-Base interactions energy: -81.820 where: short stacking energy: -40.293 Base-Backbone interact. energy: -0.596 local terms energy: -73.305908 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -334.694983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.694983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.694983 (E_RNA) where: Base-Base interactions energy: -229.193 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.515 local terms energy: -104.986932 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -319.255540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.255540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.255540 (E_RNA) where: Base-Base interactions energy: -225.131 where: short stacking energy: -81.825 Base-Backbone interact. energy: -1.026 local terms energy: -93.098308 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -21.075 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: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -289.554137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.554137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.595376 (E_RNA) where: Base-Base interactions energy: -200.808 where: short stacking energy: -71.411 Base-Backbone interact. energy: 0.920 local terms energy: -89.707941 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -274.276905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.276905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.276905 (E_RNA) where: Base-Base interactions energy: -187.001 where: short stacking energy: -78.629 Base-Backbone interact. energy: -0.232 local terms energy: -87.043364 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -258.805804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.805804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.913865 (E_RNA) where: Base-Base interactions energy: -163.018 where: short stacking energy: -72.356 Base-Backbone interact. energy: -0.612 local terms energy: -95.283512 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.108 (S_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: 485 Temperature: 1.150000 Total energy: -185.268546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.268546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.268546 (E_RNA) where: Base-Base interactions energy: -117.657 where: short stacking energy: -52.631 Base-Backbone interact. energy: -1.025 local terms energy: -66.586524 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -6.174 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: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -252.977924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.977924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.056516 (E_RNA) where: Base-Base interactions energy: -172.379 where: short stacking energy: -60.984 Base-Backbone interact. energy: -0.299 local terms energy: -80.378700 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 0.079 (S_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: 485 Temperature: 1.250000 Total energy: -167.985000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.985000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.007053 (E_RNA) where: Base-Base interactions energy: -93.706 where: short stacking energy: -50.505 Base-Backbone interact. energy: -0.281 local terms energy: -74.020440 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -158.392891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.392891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418939 (E_RNA) where: Base-Base interactions energy: -85.657 where: short stacking energy: -37.270 Base-Backbone interact. energy: -0.287 local terms energy: -72.474929 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -156.124602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.124602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.200874 (E_RNA) where: Base-Base interactions energy: -80.920 where: short stacking energy: -46.774 Base-Backbone interact. energy: -0.245 local terms energy: -75.035748 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -316.370081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.370081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.405190 (E_RNA) where: Base-Base interactions energy: -220.956 where: short stacking energy: -85.177 Base-Backbone interact. energy: -0.391 local terms energy: -95.058790 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -331.130750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.130750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.206737 (E_RNA) where: Base-Base interactions energy: -227.109 where: short stacking energy: -92.259 Base-Backbone interact. energy: -0.495 local terms energy: -103.603135 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -294.267287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.267287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.486862 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.646 local terms energy: -102.692902 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.220 (S_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: 486 Temperature: 1.050000 Total energy: -274.841775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.841775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.841775 (E_RNA) where: Base-Base interactions energy: -192.644 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.164 local terms energy: -82.034069 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -250.834940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.834940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.925920 (E_RNA) where: Base-Base interactions energy: -170.544 where: short stacking energy: -67.502 Base-Backbone interact. energy: 1.386 local terms energy: -81.768334 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.091 (S_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: 486 Temperature: 1.150000 Total energy: -183.414747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.414747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.456587 (E_RNA) where: Base-Base interactions energy: -103.901 where: short stacking energy: -56.721 Base-Backbone interact. energy: 0.419 local terms energy: -79.974762 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -246.266551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.266551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.298427 (E_RNA) where: Base-Base interactions energy: -159.868 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.394 local terms energy: -86.037003 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.032 (S_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: 486 Temperature: 1.250000 Total energy: -168.271010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.271010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.282027 (E_RNA) where: Base-Base interactions energy: -102.326 where: short stacking energy: -52.333 Base-Backbone interact. energy: -0.099 local terms energy: -65.857043 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -173.156933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.156933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.221366 (E_RNA) where: Base-Base interactions energy: -97.030 where: short stacking energy: -63.739 Base-Backbone interact. energy: -0.007 local terms energy: -76.184551 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -154.250103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.250103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.310757 (E_RNA) where: Base-Base interactions energy: -85.067 where: short stacking energy: -39.245 Base-Backbone interact. energy: 0.001 local terms energy: -69.245200 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -328.427483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.427483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.478850 (E_RNA) where: Base-Base interactions energy: -231.317 where: short stacking energy: -83.529 Base-Backbone interact. energy: -0.263 local terms energy: -96.898179 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -319.028972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.028972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.062738 (E_RNA) where: Base-Base interactions energy: -219.185 where: short stacking energy: -91.354 Base-Backbone interact. energy: -0.162 local terms energy: -99.715597 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -285.261677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.261677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.261677 (E_RNA) where: Base-Base interactions energy: -195.853 where: short stacking energy: -80.237 Base-Backbone interact. energy: -0.900 local terms energy: -88.508229 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -18.911 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: 487 Temperature: 1.050000 Total energy: -277.247153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.247153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.247153 (E_RNA) where: Base-Base interactions energy: -186.239 where: short stacking energy: -75.161 Base-Backbone interact. energy: 0.142 local terms energy: -91.150260 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -265.391896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.391896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.391896 (E_RNA) where: Base-Base interactions energy: -175.032 where: short stacking energy: -76.132 Base-Backbone interact. energy: 0.994 local terms energy: -91.353455 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -21.558 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: 487 Temperature: 1.150000 Total energy: -270.404886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.404886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.486120 (E_RNA) where: Base-Base interactions energy: -182.396 where: short stacking energy: -75.182 Base-Backbone interact. energy: 0.070 local terms energy: -88.159710 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.081 (S_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: 487 Temperature: 1.200000 Total energy: -178.769577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.769577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.769577 (E_RNA) where: Base-Base interactions energy: -89.938 where: short stacking energy: -48.494 Base-Backbone interact. energy: -0.132 local terms energy: -88.699084 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -185.318411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.318411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.565778 (E_RNA) where: Base-Base interactions energy: -112.882 where: short stacking energy: -52.539 Base-Backbone interact. energy: 0.365 local terms energy: -73.048083 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.247 (S_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: 487 Temperature: 1.300000 Total energy: -166.629680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.629680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.635174 (E_RNA) where: Base-Base interactions energy: -83.180 where: short stacking energy: -46.380 Base-Backbone interact. energy: 0.136 local terms energy: -83.590669 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -144.901929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.901929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.985340 (E_RNA) where: Base-Base interactions energy: -90.157 where: short stacking energy: -49.009 Base-Backbone interact. energy: -0.096 local terms energy: -54.731980 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.083 (S_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: 488 Temperature: 0.900000 Total energy: -327.339576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.339576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.389309 (E_RNA) where: Base-Base interactions energy: -217.292 where: short stacking energy: -91.907 Base-Backbone interact. energy: -0.373 local terms energy: -109.724243 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -313.138618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.138618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.138618 (E_RNA) where: Base-Base interactions energy: -216.192 where: short stacking energy: -78.777 Base-Backbone interact. energy: -1.004 local terms energy: -95.942518 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -19.729 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: 488 Temperature: 1.000000 Total energy: -284.393508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.393508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.442341 (E_RNA) where: Base-Base interactions energy: -191.241 where: short stacking energy: -72.548 Base-Backbone interact. energy: -0.172 local terms energy: -93.029371 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -290.480136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.480136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.501965 (E_RNA) where: Base-Base interactions energy: -201.118 where: short stacking energy: -82.340 Base-Backbone interact. energy: -0.305 local terms energy: -89.078878 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -258.227029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.227029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.241517 (E_RNA) where: Base-Base interactions energy: -174.550 where: short stacking energy: -69.061 Base-Backbone interact. energy: -0.377 local terms energy: -83.315389 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -265.047825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.047825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.093052 (E_RNA) where: Base-Base interactions energy: -183.023 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.768 local terms energy: -81.302038 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -164.654601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.654601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.687563 (E_RNA) where: Base-Base interactions energy: -86.499 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.473 local terms energy: -77.715302 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -164.934545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.934545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.874460 (E_RNA) where: Base-Base interactions energy: -82.131 where: short stacking energy: -50.497 Base-Backbone interact. energy: -0.046 local terms energy: -83.697174 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.940 (S_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: 488 Temperature: 1.300000 Total energy: -163.316542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.316542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.380755 (E_RNA) where: Base-Base interactions energy: -89.307 where: short stacking energy: -47.475 Base-Backbone interact. energy: 0.097 local terms energy: -74.170821 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.064 (S_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: 488 Temperature: 1.350000 Total energy: -143.324123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.324123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.449737 (E_RNA) where: Base-Base interactions energy: -73.762 where: short stacking energy: -45.051 Base-Backbone interact. energy: 0.425 local terms energy: -70.113307 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -3.334 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 0.126 (S_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: 489 Temperature: 0.900000 Total energy: -336.990906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.990906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.015508 (E_RNA) where: Base-Base interactions energy: -236.348 where: short stacking energy: -92.295 Base-Backbone interact. energy: 1.232 local terms energy: -101.899959 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -326.236137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.236137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.434077 (E_RNA) where: Base-Base interactions energy: -227.792 where: short stacking energy: -84.602 Base-Backbone interact. energy: -1.440 local terms energy: -97.201851 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.198 (S_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: 489 Temperature: 1.000000 Total energy: -284.880576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.880576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.931933 (E_RNA) where: Base-Base interactions energy: -192.557 where: short stacking energy: -79.744 Base-Backbone interact. energy: -0.347 local terms energy: -92.028376 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -279.050310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.050310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.176521 (E_RNA) where: Base-Base interactions energy: -172.401 where: short stacking energy: -81.581 Base-Backbone interact. energy: -0.557 local terms energy: -106.218449 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -271.060980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.060980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.203276 (E_RNA) where: Base-Base interactions energy: -176.410 where: short stacking energy: -74.090 Base-Backbone interact. energy: -0.557 local terms energy: -94.236186 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -267.911014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.911014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.115912 (E_RNA) where: Base-Base interactions energy: -180.083 where: short stacking energy: -67.654 Base-Backbone interact. energy: 0.951 local terms energy: -88.983837 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -177.081460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.081460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.109721 (E_RNA) where: Base-Base interactions energy: -101.769 where: short stacking energy: -50.657 Base-Backbone interact. energy: -0.138 local terms energy: -75.202509 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -11.035 Dist. restrs. and SS energy: 0.028 (S_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: 489 Temperature: 1.250000 Total energy: -165.666900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.666900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.666900 (E_RNA) where: Base-Base interactions energy: -87.621 where: short stacking energy: -46.452 Base-Backbone interact. energy: -1.127 local terms energy: -76.918594 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -8.672 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: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -157.917054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.917054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.952851 (E_RNA) where: Base-Base interactions energy: -83.849 where: short stacking energy: -43.467 Base-Backbone interact. energy: -1.293 local terms energy: -72.810854 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.036 (S_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: 489 Temperature: 1.350000 Total energy: -133.115516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.115516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.115516 (E_RNA) where: Base-Base interactions energy: -70.401 where: short stacking energy: -29.322 Base-Backbone interact. energy: 0.917 local terms energy: -63.631794 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: 2.258 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: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -322.509207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.509207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.509207 (E_RNA) where: Base-Base interactions energy: -232.360 where: short stacking energy: -85.294 Base-Backbone interact. energy: -1.509 local terms energy: -88.639881 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -22.138 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: 490 Temperature: 0.950000 Total energy: -321.879514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.879514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.879514 (E_RNA) where: Base-Base interactions energy: -214.519 where: short stacking energy: -88.513 Base-Backbone interact. energy: 0.431 local terms energy: -107.791542 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -26.928 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: 490 Temperature: 1.000000 Total energy: -277.816437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.816437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.842169 (E_RNA) where: Base-Base interactions energy: -184.069 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.983 local terms energy: -92.789494 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -281.941006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.941006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.941006 (E_RNA) where: Base-Base interactions energy: -189.648 where: short stacking energy: -65.682 Base-Backbone interact. energy: -0.597 local terms energy: -91.695415 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -17.529 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: 490 Temperature: 1.100000 Total energy: -280.391913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.391913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.514374 (E_RNA) where: Base-Base interactions energy: -186.656 where: short stacking energy: -77.592 Base-Backbone interact. energy: -0.328 local terms energy: -93.531017 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.122 (S_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: 490 Temperature: 1.150000 Total energy: -272.246071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.246071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.261288 (E_RNA) where: Base-Base interactions energy: -198.521 where: short stacking energy: -65.715 Base-Backbone interact. energy: -0.460 local terms energy: -73.280012 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -181.020353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.020353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.020353 (E_RNA) where: Base-Base interactions energy: -108.350 where: short stacking energy: -47.550 Base-Backbone interact. energy: -0.347 local terms energy: -72.322570 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -6.624 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: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -185.765076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.765076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.820224 (E_RNA) where: Base-Base interactions energy: -104.139 where: short stacking energy: -57.441 Base-Backbone interact. energy: -1.491 local terms energy: -80.190489 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -143.783608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.783608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.827936 (E_RNA) where: Base-Base interactions energy: -76.584 where: short stacking energy: -36.835 Base-Backbone interact. energy: 0.894 local terms energy: -68.138308 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -146.464917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.464917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.572823 (E_RNA) where: Base-Base interactions energy: -80.562 where: short stacking energy: -44.208 Base-Backbone interact. energy: -0.270 local terms energy: -65.741103 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -9.667 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -332.275100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.275100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.345266 (E_RNA) where: Base-Base interactions energy: -230.211 where: short stacking energy: -83.626 Base-Backbone interact. energy: 0.398 local terms energy: -102.532607 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -330.001050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.001050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.001050 (E_RNA) where: Base-Base interactions energy: -227.639 where: short stacking energy: -92.986 Base-Backbone interact. energy: -0.353 local terms energy: -102.009345 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -25.852 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: 491 Temperature: 1.000000 Total energy: -271.283113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.283113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.283113 (E_RNA) where: Base-Base interactions energy: -174.782 where: short stacking energy: -66.701 Base-Backbone interact. energy: -0.479 local terms energy: -96.021990 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -19.076 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: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -274.955476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.955476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.955476 (E_RNA) where: Base-Base interactions energy: -182.494 where: short stacking energy: -61.159 Base-Backbone interact. energy: -0.283 local terms energy: -92.177979 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -16.271 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: 491 Temperature: 1.100000 Total energy: -269.017665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.017665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.038666 (E_RNA) where: Base-Base interactions energy: -182.617 where: short stacking energy: -79.649 Base-Backbone interact. energy: -0.294 local terms energy: -86.128124 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.021 (S_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: 491 Temperature: 1.150000 Total energy: -262.870885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.870885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.870885 (E_RNA) where: Base-Base interactions energy: -183.289 where: short stacking energy: -65.700 Base-Backbone interact. energy: -0.250 local terms energy: -79.331780 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -15.181 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: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -170.297400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.297400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.547948 (E_RNA) where: Base-Base interactions energy: -104.446 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.487 local terms energy: -65.615479 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -10.589 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -172.233577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.233577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.276118 (E_RNA) where: Base-Base interactions energy: -92.945 where: short stacking energy: -50.665 Base-Backbone interact. energy: -0.367 local terms energy: -78.963435 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.043 (S_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: 491 Temperature: 1.300000 Total energy: -160.291022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.291022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.291022 (E_RNA) where: Base-Base interactions energy: -88.430 where: short stacking energy: -47.245 Base-Backbone interact. energy: -0.132 local terms energy: -71.728720 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -11.419 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: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -168.489664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.489664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.545259 (E_RNA) where: Base-Base interactions energy: -92.945 where: short stacking energy: -52.991 Base-Backbone interact. energy: -0.107 local terms energy: -75.493564 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -333.229907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.229907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.277461 (E_RNA) where: Base-Base interactions energy: -230.365 where: short stacking energy: -97.034 Base-Backbone interact. energy: -0.269 local terms energy: -102.643859 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -317.027831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.027831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.072133 (E_RNA) where: Base-Base interactions energy: -215.257 where: short stacking energy: -79.150 Base-Backbone interact. energy: 2.160 local terms energy: -103.975200 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.044 (S_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: 492 Temperature: 1.000000 Total energy: -277.486142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.486142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.500706 (E_RNA) where: Base-Base interactions energy: -180.713 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.084 local terms energy: -96.703098 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -273.999938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.999938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.999938 (E_RNA) where: Base-Base interactions energy: -172.453 where: short stacking energy: -80.802 Base-Backbone interact. energy: -0.471 local terms energy: -101.076231 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -23.495 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: 492 Temperature: 1.100000 Total energy: -270.510864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.510864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.520541 (E_RNA) where: Base-Base interactions energy: -179.927 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.458 local terms energy: -90.136213 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.010 (S_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: 492 Temperature: 1.150000 Total energy: -274.284878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.284878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.284878 (E_RNA) where: Base-Base interactions energy: -187.131 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.307 local terms energy: -86.846643 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -176.663743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.663743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.858235 (E_RNA) where: Base-Base interactions energy: -97.959 where: short stacking energy: -53.813 Base-Backbone interact. energy: -0.373 local terms energy: -78.525850 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.194 (S_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: 492 Temperature: 1.250000 Total energy: -174.533801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.533801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.533801 (E_RNA) where: Base-Base interactions energy: -102.626 where: short stacking energy: -41.541 Base-Backbone interact. energy: 0.419 local terms energy: -72.326518 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -10.103 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: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -157.123795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.123795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.123795 (E_RNA) where: Base-Base interactions energy: -85.728 where: short stacking energy: -38.985 Base-Backbone interact. energy: 0.369 local terms energy: -71.765536 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -8.520 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -150.288677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.288677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.406135 (E_RNA) where: Base-Base interactions energy: -81.984 where: short stacking energy: -45.319 Base-Backbone interact. energy: 1.772 local terms energy: -70.194620 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -331.394957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.394957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.394957 (E_RNA) where: Base-Base interactions energy: -234.665 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.465 local terms energy: -96.264919 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -316.182565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.182565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.204062 (E_RNA) where: Base-Base interactions energy: -234.537 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.625 local terms energy: -81.041897 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.021 (S_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: 493 Temperature: 1.000000 Total energy: -268.136430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.136430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.176779 (E_RNA) where: Base-Base interactions energy: -175.948 where: short stacking energy: -67.588 Base-Backbone interact. energy: -0.512 local terms energy: -91.716273 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.040 (S_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: 493 Temperature: 1.050000 Total energy: -274.944735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.944735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.962321 (E_RNA) where: Base-Base interactions energy: -176.237 where: short stacking energy: -78.258 Base-Backbone interact. energy: 0.315 local terms energy: -99.040452 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -240.620425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.620425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.703799 (E_RNA) where: Base-Base interactions energy: -163.584 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.694 local terms energy: -76.426693 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.083 (S_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: 493 Temperature: 1.150000 Total energy: -186.048901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.048901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.448433 (E_RNA) where: Base-Base interactions energy: -100.455 where: short stacking energy: -55.081 Base-Backbone interact. energy: -0.299 local terms energy: -85.694180 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 0.400 (S_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: 493 Temperature: 1.200000 Total energy: -265.328411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.328411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.328411 (E_RNA) where: Base-Base interactions energy: -184.325 where: short stacking energy: -64.074 Base-Backbone interact. energy: -1.937 local terms energy: -79.066426 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -163.696051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.696051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.895971 (E_RNA) where: Base-Base interactions energy: -83.134 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.062 local terms energy: -80.699371 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -148.247630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.247630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.553278 (E_RNA) where: Base-Base interactions energy: -88.047 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.535 local terms energy: -59.970875 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -10.204 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.306 (S_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: 493 Temperature: 1.350000 Total energy: -147.279166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.279166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.787855 (E_RNA) where: Base-Base interactions energy: -74.588 where: short stacking energy: -43.876 Base-Backbone interact. energy: -0.164 local terms energy: -73.035855 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.509 (S_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: 494 Temperature: 0.900000 Total energy: -326.977808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.977808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.990380 (E_RNA) where: Base-Base interactions energy: -226.583 where: short stacking energy: -95.594 Base-Backbone interact. energy: -0.007 local terms energy: -100.400613 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -319.060677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.060677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.142504 (E_RNA) where: Base-Base interactions energy: -224.188 where: short stacking energy: -80.669 Base-Backbone interact. energy: 1.424 local terms energy: -96.378802 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.082 (S_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: 494 Temperature: 1.000000 Total energy: -295.275854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.275854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.275854 (E_RNA) where: Base-Base interactions energy: -191.362 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.325 local terms energy: -103.588826 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -26.019 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: 494 Temperature: 1.050000 Total energy: -267.648578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.648578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.648578 (E_RNA) where: Base-Base interactions energy: -188.718 where: short stacking energy: -68.277 Base-Backbone interact. energy: 1.152 local terms energy: -80.082609 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -11.059 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -250.164062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.164062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.302736 (E_RNA) where: Base-Base interactions energy: -155.726 where: short stacking energy: -76.372 Base-Backbone interact. energy: 3.687 local terms energy: -98.264334 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -234.156587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.156587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.239280 (E_RNA) where: Base-Base interactions energy: -151.544 where: short stacking energy: -57.887 Base-Backbone interact. energy: -0.811 local terms energy: -81.883887 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.083 (S_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: 494 Temperature: 1.200000 Total energy: -168.941906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.941906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.106560 (E_RNA) where: Base-Base interactions energy: -91.939 where: short stacking energy: -47.118 Base-Backbone interact. energy: -0.142 local terms energy: -77.025216 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -235.810422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.810422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.845023 (E_RNA) where: Base-Base interactions energy: -153.420 where: short stacking energy: -65.504 Base-Backbone interact. energy: -0.211 local terms energy: -82.214468 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.035 (S_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: 494 Temperature: 1.300000 Total energy: -161.947830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.947830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.953804 (E_RNA) where: Base-Base interactions energy: -86.031 where: short stacking energy: -48.229 Base-Backbone interact. energy: -0.124 local terms energy: -75.798122 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.006 (S_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: 494 Temperature: 1.350000 Total energy: -152.364691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.364691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.364691 (E_RNA) where: Base-Base interactions energy: -79.599 where: short stacking energy: -37.066 Base-Backbone interact. energy: -0.067 local terms energy: -72.698797 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -0.827 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: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -328.281293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.281293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.281293 (E_RNA) where: Base-Base interactions energy: -234.901 where: short stacking energy: -88.337 Base-Backbone interact. energy: -0.138 local terms energy: -93.242599 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -298.682876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.682876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.682876 (E_RNA) where: Base-Base interactions energy: -201.579 where: short stacking energy: -84.154 Base-Backbone interact. energy: -0.348 local terms energy: -96.755292 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -26.313 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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -312.090011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.090011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.090011 (E_RNA) where: Base-Base interactions energy: -220.791 where: short stacking energy: -86.004 Base-Backbone interact. energy: -0.464 local terms energy: -90.834797 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -19.295 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: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -269.138134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.138134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.244033 (E_RNA) where: Base-Base interactions energy: -180.006 where: short stacking energy: -74.326 Base-Backbone interact. energy: -0.618 local terms energy: -88.620456 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.106 (S_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: 495 Temperature: 1.100000 Total energy: -268.061046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.061046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.075720 (E_RNA) where: Base-Base interactions energy: -171.304 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.530 local terms energy: -96.241201 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -236.256639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.256639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.256639 (E_RNA) where: Base-Base interactions energy: -159.346 where: short stacking energy: -72.668 Base-Backbone interact. energy: -0.005 local terms energy: -76.905838 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -16.116 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: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -180.650489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.650489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.650489 (E_RNA) where: Base-Base interactions energy: -106.567 where: short stacking energy: -59.279 Base-Backbone interact. energy: -0.851 local terms energy: -73.232670 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -13.404 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: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -249.989834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.989834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.000574 (E_RNA) where: Base-Base interactions energy: -172.006 where: short stacking energy: -69.820 Base-Backbone interact. energy: 0.120 local terms energy: -78.114309 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -9.964 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.011 (S_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: 495 Temperature: 1.300000 Total energy: -151.068236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.068236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.112769 (E_RNA) where: Base-Base interactions energy: -78.495 where: short stacking energy: -46.997 Base-Backbone interact. energy: -0.103 local terms energy: -72.514943 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.045 (S_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: 495 Temperature: 1.350000 Total energy: -162.914729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.914729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.003386 (E_RNA) where: Base-Base interactions energy: -93.895 where: short stacking energy: -57.758 Base-Backbone interact. energy: 0.156 local terms energy: -69.264064 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -13.454 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -329.251382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.251382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.397082 (E_RNA) where: Base-Base interactions energy: -229.075 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.724 local terms energy: -99.597769 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.146 (S_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: 496 Temperature: 0.950000 Total energy: -295.446269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.446269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.546511 (E_RNA) where: Base-Base interactions energy: -191.618 where: short stacking energy: -80.161 Base-Backbone interact. energy: 1.611 local terms energy: -105.539074 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.100 (S_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: 496 Temperature: 1.000000 Total energy: -319.270649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.270649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.322087 (E_RNA) where: Base-Base interactions energy: -223.380 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.509 local terms energy: -95.433532 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -289.119188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.119188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.119188 (E_RNA) where: Base-Base interactions energy: -196.209 where: short stacking energy: -72.323 Base-Backbone interact. energy: -0.614 local terms energy: -92.296590 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -21.675 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: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -262.965769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.965769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.980514 (E_RNA) where: Base-Base interactions energy: -177.548 where: short stacking energy: -62.641 Base-Backbone interact. energy: -1.085 local terms energy: -84.348147 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -225.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.176748 (E_RNA) where: Base-Base interactions energy: -142.605 where: short stacking energy: -59.560 Base-Backbone interact. energy: -1.830 local terms energy: -80.741905 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.015 (S_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: 496 Temperature: 1.200000 Total energy: -273.844212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.844212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.976027 (E_RNA) where: Base-Base interactions energy: -190.273 where: short stacking energy: -73.088 Base-Backbone interact. energy: -0.481 local terms energy: -83.221913 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -176.683202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.683202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.700937 (E_RNA) where: Base-Base interactions energy: -93.979 where: short stacking energy: -53.526 Base-Backbone interact. energy: -0.122 local terms energy: -82.599809 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -157.613196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.613196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.976508 (E_RNA) where: Base-Base interactions energy: -82.695 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.112 local terms energy: -75.169554 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.363 (S_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: 496 Temperature: 1.350000 Total energy: -155.455384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.455384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.455384 (E_RNA) where: Base-Base interactions energy: -78.315 where: short stacking energy: -45.039 Base-Backbone interact. energy: -0.113 local terms energy: -77.027295 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -9.880 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: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -322.869801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.869801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.869801 (E_RNA) where: Base-Base interactions energy: -217.821 where: short stacking energy: -83.116 Base-Backbone interact. energy: -0.103 local terms energy: -104.945866 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -24.578 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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -313.244301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.244301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.244301 (E_RNA) where: Base-Base interactions energy: -213.696 where: short stacking energy: -76.105 Base-Backbone interact. energy: -1.421 local terms energy: -98.127831 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -16.884 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: 497 Temperature: 1.000000 Total energy: -290.625863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.625863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.649838 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -81.103 Base-Backbone interact. energy: 0.782 local terms energy: -100.157683 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -275.982368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.982368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.377054 (E_RNA) where: Base-Base interactions energy: -189.728 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.633 local terms energy: -86.016310 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.395 (S_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: 497 Temperature: 1.100000 Total energy: -263.128161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.128161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.232019 (E_RNA) where: Base-Base interactions energy: -175.231 where: short stacking energy: -75.259 Base-Backbone interact. energy: 0.700 local terms energy: -88.701332 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.104 (S_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: 497 Temperature: 1.150000 Total energy: -270.332450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.332450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.332450 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.528 local terms energy: -94.631005 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -20.948 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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -254.792080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.792080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.870173 (E_RNA) where: Base-Base interactions energy: -176.271 where: short stacking energy: -67.671 Base-Backbone interact. energy: -0.332 local terms energy: -78.266843 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.078 (S_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: 497 Temperature: 1.250000 Total energy: -164.240700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.240700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.285478 (E_RNA) where: Base-Base interactions energy: -89.188 where: short stacking energy: -43.210 Base-Backbone interact. energy: -0.260 local terms energy: -74.836794 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -180.451738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.451738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.498046 (E_RNA) where: Base-Base interactions energy: -100.596 where: short stacking energy: -57.782 Base-Backbone interact. energy: 2.186 local terms energy: -82.087869 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.046 (S_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: 497 Temperature: 1.350000 Total energy: -175.143130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.143130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.168369 (E_RNA) where: Base-Base interactions energy: -109.887 where: short stacking energy: -63.653 Base-Backbone interact. energy: -0.340 local terms energy: -64.941865 where: bonds (distance) C4'-P energy: -8.941 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -319.981096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.981096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.981096 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -79.717 Base-Backbone interact. energy: -0.430 local terms energy: -91.074565 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -22.516 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: 498 Temperature: 0.950000 Total energy: -320.978792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.978792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.986070 (E_RNA) where: Base-Base interactions energy: -213.675 where: short stacking energy: -86.174 Base-Backbone interact. energy: 0.398 local terms energy: -107.708939 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.007 (S_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: 498 Temperature: 1.000000 Total energy: -298.566161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.566161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.566161 (E_RNA) where: Base-Base interactions energy: -205.113 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.817 local terms energy: -92.635875 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -21.138 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: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -285.302026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.302026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.406938 (E_RNA) where: Base-Base interactions energy: -201.863 where: short stacking energy: -81.526 Base-Backbone interact. energy: -0.402 local terms energy: -83.142109 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.105 (S_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: 498 Temperature: 1.100000 Total energy: -265.636061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.636061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.648123 (E_RNA) where: Base-Base interactions energy: -175.930 where: short stacking energy: -69.678 Base-Backbone interact. energy: 0.123 local terms energy: -89.840828 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.012 (S_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: 498 Temperature: 1.150000 Total energy: -258.303410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.303410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.317989 (E_RNA) where: Base-Base interactions energy: -169.266 where: short stacking energy: -62.011 Base-Backbone interact. energy: 1.555 local terms energy: -90.606194 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.015 (S_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: 498 Temperature: 1.200000 Total energy: -268.430549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.430549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.449021 (E_RNA) where: Base-Base interactions energy: -185.010 where: short stacking energy: -79.320 Base-Backbone interact. energy: 0.260 local terms energy: -83.699216 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.018 (S_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: 498 Temperature: 1.250000 Total energy: -160.593810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.593810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.627116 (E_RNA) where: Base-Base interactions energy: -82.158 where: short stacking energy: -45.945 Base-Backbone interact. energy: 1.110 local terms energy: -79.578637 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.033 (S_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: 498 Temperature: 1.300000 Total energy: -162.757253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.757253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.012000 (E_RNA) where: Base-Base interactions energy: -97.937 where: short stacking energy: -50.147 Base-Backbone interact. energy: 0.436 local terms energy: -65.510590 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -165.028386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.028386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.353869 (E_RNA) where: Base-Base interactions energy: -85.066 where: short stacking energy: -49.831 Base-Backbone interact. energy: 4.043 local terms energy: -84.330199 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -327.726902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.726902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.730525 (E_RNA) where: Base-Base interactions energy: -229.941 where: short stacking energy: -85.297 Base-Backbone interact. energy: -0.435 local terms energy: -97.355136 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 0.004 (S_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: 499 Temperature: 0.950000 Total energy: -323.355813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.355813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.489290 (E_RNA) where: Base-Base interactions energy: -220.494 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.460 local terms energy: -102.535606 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.133 (S_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: 499 Temperature: 1.000000 Total energy: -294.673739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.673739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.838243 (E_RNA) where: Base-Base interactions energy: -195.583 where: short stacking energy: -81.418 Base-Backbone interact. energy: -0.321 local terms energy: -98.933940 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -292.324405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.324405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.448979 (E_RNA) where: Base-Base interactions energy: -191.975 where: short stacking energy: -84.693 Base-Backbone interact. energy: 0.010 local terms energy: -100.483658 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.125 (S_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: 499 Temperature: 1.100000 Total energy: -260.616228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.616228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.709583 (E_RNA) where: Base-Base interactions energy: -169.534 where: short stacking energy: -66.381 Base-Backbone interact. energy: 0.178 local terms energy: -91.353947 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -261.468413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.468413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.487717 (E_RNA) where: Base-Base interactions energy: -166.053 where: short stacking energy: -70.862 Base-Backbone interact. energy: -0.891 local terms energy: -94.543870 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.019 (S_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: 499 Temperature: 1.200000 Total energy: -256.197391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.197391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.239194 (E_RNA) where: Base-Base interactions energy: -166.742 where: short stacking energy: -75.626 Base-Backbone interact. energy: -0.891 local terms energy: -88.605438 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.042 (S_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: 499 Temperature: 1.250000 Total energy: -185.837474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.837474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.837474 (E_RNA) where: Base-Base interactions energy: -110.024 where: short stacking energy: -52.276 Base-Backbone interact. energy: -2.228 local terms energy: -73.585662 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -13.712 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: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -154.323921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.323921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.435305 (E_RNA) where: Base-Base interactions energy: -88.013 where: short stacking energy: -50.248 Base-Backbone interact. energy: -0.590 local terms energy: -65.832071 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -3.078 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -145.212866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.212866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.337288 (E_RNA) where: Base-Base interactions energy: -78.693 where: short stacking energy: -45.918 Base-Backbone interact. energy: -0.703 local terms energy: -65.941260 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.124 (S_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: 500 Temperature: 0.900000 Total energy: -323.179090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.179090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.179090 (E_RNA) where: Base-Base interactions energy: -221.220 where: short stacking energy: -85.171 Base-Backbone interact. energy: 0.683 local terms energy: -102.642396 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -24.794 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: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -316.842856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.842856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.868620 (E_RNA) where: Base-Base interactions energy: -224.118 where: short stacking energy: -79.872 Base-Backbone interact. energy: -1.046 local terms energy: -91.705284 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.026 (S_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: 500 Temperature: 1.000000 Total energy: -288.091863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.091863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.091863 (E_RNA) where: Base-Base interactions energy: -186.258 where: short stacking energy: -88.699 Base-Backbone interact. energy: -0.377 local terms energy: -101.456414 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -25.419 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: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -287.574790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.574790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.617223 (E_RNA) where: Base-Base interactions energy: -190.787 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.272 local terms energy: -96.558514 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -277.436195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.436195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.436195 (E_RNA) where: Base-Base interactions energy: -182.446 where: short stacking energy: -70.429 Base-Backbone interact. energy: -0.957 local terms energy: -94.032734 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -19.904 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: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -235.036239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.036239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.036239 (E_RNA) where: Base-Base interactions energy: -148.307 where: short stacking energy: -54.230 Base-Backbone interact. energy: -0.154 local terms energy: -86.575887 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -12.719 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: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -252.990155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.990155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.990155 (E_RNA) where: Base-Base interactions energy: -168.463 where: short stacking energy: -52.984 Base-Backbone interact. energy: 0.659 local terms energy: -85.185897 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -11.102 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: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -154.442508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.442508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.738694 (E_RNA) where: Base-Base interactions energy: -90.157 where: short stacking energy: -31.790 Base-Backbone interact. energy: -0.390 local terms energy: -70.191948 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -155.568208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.568208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.575409 (E_RNA) where: Base-Base interactions energy: -96.845 where: short stacking energy: -57.636 Base-Backbone interact. energy: -0.276 local terms energy: -58.454386 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -150.984945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.984945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.014347 (E_RNA) where: Base-Base interactions energy: -85.825 where: short stacking energy: -43.837 Base-Backbone interact. energy: 1.142 local terms energy: -66.331432 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.029 (S_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: 501 Temperature: 0.900000 Total energy: -324.995157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.995157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.033767 (E_RNA) where: Base-Base interactions energy: -222.829 where: short stacking energy: -97.136 Base-Backbone interact. energy: 0.769 local terms energy: -102.973970 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.039 (S_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: 501 Temperature: 0.950000 Total energy: -296.090048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.090048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.146985 (E_RNA) where: Base-Base interactions energy: -200.636 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.116 local terms energy: -95.395035 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.057 (S_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: 501 Temperature: 1.000000 Total energy: -323.155015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.155015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.427653 (E_RNA) where: Base-Base interactions energy: -223.334 where: short stacking energy: -81.891 Base-Backbone interact. energy: -1.220 local terms energy: -98.873193 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -281.655714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.655714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.666066 (E_RNA) where: Base-Base interactions energy: -186.288 where: short stacking energy: -77.322 Base-Backbone interact. energy: -0.207 local terms energy: -95.170413 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -277.009861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.009861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.009861 (E_RNA) where: Base-Base interactions energy: -187.029 where: short stacking energy: -85.319 Base-Backbone interact. energy: -1.123 local terms energy: -88.857966 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -23.069 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: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -247.128059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.128059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.128059 (E_RNA) where: Base-Base interactions energy: -166.364 where: short stacking energy: -68.339 Base-Backbone interact. energy: 1.259 local terms energy: -82.022646 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -14.486 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: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -259.486960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.486960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.642242 (E_RNA) where: Base-Base interactions energy: -185.424 where: short stacking energy: -57.441 Base-Backbone interact. energy: -0.599 local terms energy: -73.618895 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.155 (S_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: 501 Temperature: 1.250000 Total energy: -157.656038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.656038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.978708 (E_RNA) where: Base-Base interactions energy: -82.220 where: short stacking energy: -42.860 Base-Backbone interact. energy: -0.837 local terms energy: -74.922556 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.323 (S_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: 501 Temperature: 1.300000 Total energy: -208.261000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.261000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.372762 (E_RNA) where: Base-Base interactions energy: -125.171 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.939 local terms energy: -82.262161 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -182.466349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.466349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.534293 (E_RNA) where: Base-Base interactions energy: -111.737 where: short stacking energy: -52.576 Base-Backbone interact. energy: 0.980 local terms energy: -71.777185 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 22436235 moves confirmed later: 26727123 all moves confirmed: 49163358 percent of confirmed moves: 6.145420 current total energy: -278.558413 recalc. total energy: -278.558413 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22937617 moves confirmed later: 27454575 all moves confirmed: 50392192 percent of confirmed moves: 6.299024 current total energy: -268.917070 recalc. total energy: -268.917070 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16134737 moves confirmed later: 18665206 all moves confirmed: 34799943 percent of confirmed moves: 4.349993 current total energy: -278.006791 recalc. total energy: -278.006791 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 30451883 moves confirmed later: 37273656 all moves confirmed: 67725539 percent of confirmed moves: 8.465692 current total energy: -236.206750 recalc. total energy: -236.206750 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 18401624 moves confirmed later: 21466125 all moves confirmed: 39867749 percent of confirmed moves: 4.983469 current total energy: -197.159201 recalc. total energy: -197.159201 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 24622870 moves confirmed later: 29613084 all moves confirmed: 54235954 percent of confirmed moves: 6.779494 current total energy: -228.918043 recalc. total energy: -228.918043 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17348068 moves confirmed later: 20167573 all moves confirmed: 37515641 percent of confirmed moves: 4.689455 current total energy: -206.161904 recalc. total energy: -206.161904 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 30639119 moves confirmed later: 37560264 all moves confirmed: 68199383 percent of confirmed moves: 8.524923 current total energy: -100.465885 recalc. total energy: -100.465885 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 18034418 moves confirmed later: 21045886 all moves confirmed: 39080304 percent of confirmed moves: 4.885038 current total energy: -100.847959 recalc. total energy: -100.847959 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 29715091 moves confirmed later: 36255775 all moves confirmed: 65970866 percent of confirmed moves: 8.246358 current total energy: -89.976807 recalc. total energy: -89.976807 out arg RESULTS//1/G20.31-60-d56ec96f_01 Time of doing 8000000 iterations: 3750.056 seconds